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OTAVA-ZINC05012077

 MMsINC code: MMs02586989
Type: Neutral
Formula: C19H17N3O4S
SMILES:   S(C1CCOC1=O)c1nc(NC(=O)c2ccccc2)c2c(oc(C)c2C)n1
InChI:   InChI=1/C19H17N3O4S/c1-10-11(2)26-17-14(10)15(20-16(23)12-6-4-3-5-7-12)21-19(22-17)27-13-8-9-25-18(13)24/h3-7,13H,8-9H2,1-2H3,(H,20,21,22,23)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.428 g/mol  logS: -7.6346  SlogP: 3.49954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193117  Sterimol/B1: 3.05707  Sterimol/B2: 3.26707  Sterimol/B3: 3.95262
  Sterimol/B4: 8.73498  Sterimol/L: 17.7901 
 
 Surface and Volume Properties
  Accessible surface: 616.565  Positive charged surface: 354.28  Negative charged surface: 256.479  Volume: 340.5
  Hydrophobic surface: 450.338  Hydrophilic surface: 166.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.