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ASINEX-ZINC04849333

 MMsINC code: MMs00379723
Type: Neutral
Formula: C17H17N3OS2
SMILES:   s1ccnc1NC(=O)CSc1nc2c(cc1CC)cc(cc2)C
InChI:   InChI=1/C17H17N3OS2/c1-3-12-9-13-8-11(2)4-5-14(13)19-16(12)23-10-15(21)20-17-18-6-7-22-17/h4-9H,3,10H2,1-2H3,(H,18,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.475 g/mol  logS: -5.92349  SlogP: 4.29289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015086  Sterimol/B1: 2.08418  Sterimol/B2: 2.53396  Sterimol/B3: 3.45812
  Sterimol/B4: 9.04051  Sterimol/L: 18.7468 
 
 Surface and Volume Properties
  Accessible surface: 608.405  Positive charged surface: 363.224  Negative charged surface: 239.213  Volume: 316.875
  Hydrophobic surface: 469.158  Hydrophilic surface: 139.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.