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IFLAB-ZINC04105802

 MMsINC code: MMs02016192
Type: Neutral
Formula: C13H13N3O2S
SMILES:   S1(=O)Cc2c(nn(-c3ccccc3)c2NC(=O)C)C1
InChI:   InChI=1/C13H13N3O2S/c1-9(17)14-13-11-7-19(18)8-12(11)15-16(13)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,14,17)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=104.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.332 g/mol  logS: -2.56903  SlogP: 2.1258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664634  Sterimol/B1: 2.0401  Sterimol/B2: 2.3758  Sterimol/B3: 3.45181
  Sterimol/B4: 8.74501  Sterimol/L: 14.182 
 
 Surface and Volume Properties
  Accessible surface: 479.405  Positive charged surface: 290.189  Negative charged surface: 189.216  Volume: 244.375
  Hydrophobic surface: 383.996  Hydrophilic surface: 95.409
 
 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.