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COMGENEX-ZINC06870789

 MMsINC code: MMs01218508
Type: Neutral
Formula: C20H19N3O2S
SMILES:   S(Cc1ccc(cc1)C(O)=O)c1nc(cc(n1)N(C)C)-c1ccccc1
InChI:   InChI=1/C20H19N3O2S/c1-23(2)18-12-17(15-6-4-3-5-7-15)21-20(22-18)26-13-14-8-10-16(11-9-14)19(24)25/h3-12H,13H2,1-2H3,(H,24,25)

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Potential Energy
Epot(MMFF94)=54.1444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.457 g/mol  logS: -6.28203  SlogP: 4.4665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037479  Sterimol/B1: 3.61465  Sterimol/B2: 3.67068  Sterimol/B3: 3.78143
  Sterimol/B4: 9.669  Sterimol/L: 17.7089 
 
 Surface and Volume Properties
  Accessible surface: 644.964  Positive charged surface: 396.359  Negative charged surface: 243.587  Volume: 348.25
  Hydrophobic surface: 479.192  Hydrophilic surface: 165.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01218509
COMGENEX-ZINC06870789