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CHEMDIV-ZINC06915972

 MMsINC code: MMs01061280
Type: Neutral
Formula: C17H17N3O3S
SMILES:   s1c2CCc3c(onc3C(=O)NCCc3c(noc3C)C)-c2cc1
InChI:   InChI=1/C17H17N3O3S/c1-9-11(10(2)22-19-9)5-7-18-17(21)15-13-3-4-14-12(6-8-24-14)16(13)23-20-15/h6,8H,3-5,7H2,1-2H3,(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.407 g/mol  logS: -3.85353  SlogP: 3.07895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695533  Sterimol/B1: 2.14518  Sterimol/B2: 3.06792  Sterimol/B3: 4.57068
  Sterimol/B4: 6.86832  Sterimol/L: 18.2948 
 
 Surface and Volume Properties
  Accessible surface: 583.994  Positive charged surface: 324.453  Negative charged surface: 259.541  Volume: 311.375
  Hydrophobic surface: 480.638  Hydrophilic surface: 103.356
 
 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.