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CHEMBRIDGE-ZINC00039166

 MMsINC code: MMs00584353
Type: Neutral
Formula: C15H18N2O2S
SMILES:   S1\C(=C/c2oc(cc2)C)\C(=O)N=C1N1CCC(CC1)C
InChI:   InChI=1/C15H18N2O2S/c1-10-5-7-17(8-6-10)15-16-14(18)13(20-15)9-12-4-3-11(2)19-12/h3-4,9-10H,5-8H2,1-2H3/b13-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.387 g/mol  logS: -4.41377  SlogP: 3.29022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355607  Sterimol/B1: 1.98185  Sterimol/B2: 3.19308  Sterimol/B3: 3.56772
  Sterimol/B4: 8.52168  Sterimol/L: 16.1018 
 
 Surface and Volume Properties
  Accessible surface: 534.81  Positive charged surface: 350.458  Negative charged surface: 184.352  Volume: 276.625
  Hydrophobic surface: 409.901  Hydrophilic surface: 124.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.