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CHEMBRIDGE-ZINC00435055

 MMsINC code: MMs00614142
Type: Neutral
Formula: C16H19N3O2S
SMILES:   S1\C(=C\c2ccc(OC)cc2)\C(=O)N=C1N1CCN(CC1)C
InChI:   InChI=1/C16H19N3O2S/c1-18-7-9-19(10-8-18)16-17-15(20)14(22-16)11-12-3-5-13(21-2)6-4-12/h3-6,11H,7-10H2,1-2H3/b14-11-

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Potential Energy
Epot(MMFF94)=103.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.413 g/mol  logS: -3.17655  SlogP: 1.9129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353764  Sterimol/B1: 2.53094  Sterimol/B2: 3.36547  Sterimol/B3: 4.19086
  Sterimol/B4: 7.61617  Sterimol/L: 16.538 
 
 Surface and Volume Properties
  Accessible surface: 562.177  Positive charged surface: 420.045  Negative charged surface: 142.132  Volume: 299.875
  Hydrophobic surface: 449.295  Hydrophilic surface: 112.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00614143
CHEMBRIDGE-ZINC00435055