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ASINEX-ZINC01224221

 MMsINC code: MMs00232744
Type: Neutral
Formula: C25H29N3O2S
SMILES:   S=C(N(Cc1cc2c(nc1O)cc(cc2)C)CC1OCCC1)NC(C)c1ccccc1
InChI:   InChI=1/C25H29N3O2S/c1-17-10-11-20-14-21(24(29)27-23(20)13-17)15-28(16-22-9-6-12-30-22)25(31)26-18(2)19-7-4-3-5-8-19/h3-5,7-8,10-11,13-14,18,22H,6,9,12,15-16H2,1-2H3,(H,26,31)(H,27,29)/t18-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.592 g/mol  logS: -6.52172  SlogP: 5.22742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166398  Sterimol/B1: 3.15389  Sterimol/B2: 5.70659  Sterimol/B3: 6.18142
  Sterimol/B4: 8.96336  Sterimol/L: 15.8117 
 
 Surface and Volume Properties
  Accessible surface: 734.946  Positive charged surface: 455.928  Negative charged surface: 274.122  Volume: 428.75
  Hydrophobic surface: 591.043  Hydrophilic surface: 143.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.