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ASINEX-ZINC01238242

 MMsINC code: MMs00233897
Type: Neutral
Formula: C29H29N5O2S
SMILES:   s1c(C)c(nc1NC(=O)c1cc2nc(CC)c(nc2cc1)CC)-c1cc2CCN(c2cc1)C(=O
)C1CC1
InChI:   InChI=1/C29H29N5O2S/c1-4-21-22(5-2)31-24-15-20(8-10-23(24)30-21)27(35)33-29-32-26(16(3)37-29)19-9-11-25-18(14-19)12-13-34(25)28(36)17-6-7-17/h8-11,14-15,17H,4-7,12-13H2,1-3H3,(H,32,33,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.65 g/mol  logS: -6.45316  SlogP: 5.73783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162377  Sterimol/B1: 2.11179  Sterimol/B2: 2.20256  Sterimol/B3: 5.51974
  Sterimol/B4: 8.30641  Sterimol/L: 26.1733 
 
 Surface and Volume Properties
  Accessible surface: 847.477  Positive charged surface: 531.395  Negative charged surface: 316.082  Volume: 488.375
  Hydrophobic surface: 646.172  Hydrophilic surface: 201.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.