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ENAMINE-ZINC05264183

 MMsINC code: MMs01605063
Type: Neutral
Formula: C17H13N3O2S
SMILES:   S(C)c1ccc(cc1)-c1nc(O)c-2n1NC(=O)c1c-2cccc1
InChI:   InChI=1/C17H13N3O2S/c1-23-11-8-6-10(7-9-11)15-18-17(22)14-12-4-2-3-5-13(12)16(21)19-20(14)15/h2-9,22H,1H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=64.0707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.376 g/mol  logS: -6.34155  SlogP: 3.3419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00759978  Sterimol/B1: 2.45567  Sterimol/B2: 2.82892  Sterimol/B3: 4.92297
  Sterimol/B4: 4.99871  Sterimol/L: 17.7546 
 
 Surface and Volume Properties
  Accessible surface: 532.716  Positive charged surface: 267.393  Negative charged surface: 265.323  Volume: 289.5
  Hydrophobic surface: 352.757  Hydrophilic surface: 179.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.