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OTAVA-ZINC00950643

 MMsINC code: MMs02557692
Type: Neutral
Formula: C18H21N3O3S
SMILES:   S1\C(=C\c2ccccc2OCC)\C(=O)N=C1N1CCN(CC1)C(=O)C
InChI:   InChI=1/C18H21N3O3S/c1-3-24-15-7-5-4-6-14(15)12-16-17(23)19-18(25-16)21-10-8-20(9-11-21)13(2)22/h4-7,12H,3,8-11H2,1-2H3/b16-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.45 g/mol  logS: -3.67981  SlogP: 2.2197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310926  Sterimol/B1: 1.969  Sterimol/B2: 3.21275  Sterimol/B3: 3.79437
  Sterimol/B4: 8.43296  Sterimol/L: 18.6224 
 
 Surface and Volume Properties
  Accessible surface: 627.105  Positive charged surface: 417.814  Negative charged surface: 209.291  Volume: 335.375
  Hydrophobic surface: 459.273  Hydrophilic surface: 167.832
 
 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: no related molecules available.