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COMGENEX-ZINC04920512

 MMsINC code: MMs01168975
Type: Neutral
Formula: C16H15N3O2S
SMILES:   S1CCN(C(=O)Nc2ccc(cc2)C#N)C1c1oc(cc1)C
InChI:   InChI=1/C16H15N3O2S/c1-11-2-7-14(21-11)15-19(8-9-22-15)16(20)18-13-5-3-12(10-17)4-6-13/h2-7,15H,8-9H2,1H3,(H,18,20)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=42.7247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.381 g/mol  logS: -4.52744  SlogP: 3.8347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157358  Sterimol/B1: 2.33382  Sterimol/B2: 2.47821  Sterimol/B3: 5.51256
  Sterimol/B4: 8.80699  Sterimol/L: 14.8626 
 
 Surface and Volume Properties
  Accessible surface: 566.953  Positive charged surface: 328.921  Negative charged surface: 238.032  Volume: 289.5
  Hydrophobic surface: 417.275  Hydrophilic surface: 149.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.