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ENAMINE-ZINC03524326

 MMsINC code: MMs01490871
Type: Neutral
Formula: C17H15N3OS2
SMILES:   s1c2CCCCc2cc1C(=O)Nc1scc(n1)-c1ncccc1
InChI:   InChI=1/C17H15N3OS2/c21-16(15-9-11-5-1-2-7-14(11)23-15)20-17-19-13(10-22-17)12-6-3-4-8-18-12/h3-4,6,8-10H,1-2,5,7H2,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.459 g/mol  logS: -4.82756  SlogP: 4.39764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00736568  Sterimol/B1: 2.56158  Sterimol/B2: 2.9251  Sterimol/B3: 2.98154
  Sterimol/B4: 6.61254  Sterimol/L: 19.3664 
 
 Surface and Volume Properties
  Accessible surface: 578.402  Positive charged surface: 351.057  Negative charged surface: 227.345  Volume: 307.625
  Hydrophobic surface: 502.241  Hydrophilic surface: 76.161
 
 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.