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CHEMBRIDGE-ZINC00435053

 MMsINC code: MMs00614140
Type: Neutral
Formula: C15H17N3O2S
SMILES:   S1\C(=C\c2ccc(O)cc2)\C(=O)N=C1N1CCN(CC1)C
InChI:   InChI=1/C15H17N3O2S/c1-17-6-8-18(9-7-17)15-16-14(20)13(21-15)10-11-2-4-12(19)5-3-11/h2-5,10,19H,6-9H2,1H3/b13-10-

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Potential Energy
Epot(MMFF94)=92.4411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.386 g/mol  logS: -2.76422  SlogP: 1.6099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367342  Sterimol/B1: 2.54305  Sterimol/B2: 3.12414  Sterimol/B3: 4.07527
  Sterimol/B4: 6.9386  Sterimol/L: 16.4346 
 
 Surface and Volume Properties
  Accessible surface: 531.616  Positive charged surface: 375.017  Negative charged surface: 156.598  Volume: 281.25
  Hydrophobic surface: 378.557  Hydrophilic surface: 153.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00614141
CHEMBRIDGE-ZINC00435053