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NCID-ZINC01866254

 MMsINC code: MMs02375276
Type: Neutral
Formula: C29H33N5S2
SMILES:   S=C(Nc1cc2c(c3c(nc2-c2ccccc2)cc(NC(=S)NC(C)(C)C)cc3)cc1)NC(C
)(C)C
InChI:   InChI=1/C29H33N5S2/c1-28(2,3)33-26(35)30-19-12-14-21-22-15-13-20(31-27(36)34-29(4,5)6)17-24(22)32-25(23(21)16-19)18-10-8-7-9-11-18/h7-17H,1-6H3,(H2,30,33,35)(H2,31,34,36)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=294.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 515.75 g/mol  logS: -10.7296  SlogP: 7.2248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257557  Sterimol/B1: 3.54258  Sterimol/B2: 3.67902  Sterimol/B3: 5.45761
  Sterimol/B4: 6.77509  Sterimol/L: 23.3017 
 
 Surface and Volume Properties
  Accessible surface: 810.308  Positive charged surface: 485.852  Negative charged surface: 304.797  Volume: 500.75
  Hydrophobic surface: 571.724  Hydrophilic surface: 238.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.