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PUBCHEM-ZINC03765469

 MMsINC code: MMs03074579
Type: Neutral
Formula: C20H19N3OS
SMILES:   s1cccc1C(=O)NCCn1c2c(c3c1nc(cc3C)C)cccc2
InChI:   InChI=1/C20H19N3OS/c1-13-12-14(2)22-19-18(13)15-6-3-4-7-16(15)23(19)10-9-21-20(24)17-8-5-11-25-17/h3-8,11-12H,9-10H2,1-2H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=59.1968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.458 g/mol  logS: -6.4014  SlogP: 4.56424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462396  Sterimol/B1: 3.1197  Sterimol/B2: 4.13519  Sterimol/B3: 5.80306
  Sterimol/B4: 6.95422  Sterimol/L: 17.3592 
 
 Surface and Volume Properties
  Accessible surface: 621.541  Positive charged surface: 336.848  Negative charged surface: 272.77  Volume: 337
  Hydrophobic surface: 572.44  Hydrophilic surface: 49.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.