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CHEMDIV-ZINC02913072

 MMsINC code: MMs00889763
Type: Neutral
Formula: C10H14N2O2S
SMILES:   s1cccc1C(=O)NCC(=O)NC(C)C
InChI:   InChI=1/C10H14N2O2S/c1-7(2)12-9(13)6-11-10(14)8-4-3-5-15-8/h3-5,7H,6H2,1-2H3,(H,11,14)(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.5414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.3 g/mol  logS: -2.16467  SlogP: 1.0025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331802  Sterimol/B1: 2.26669  Sterimol/B2: 2.63358  Sterimol/B3: 4.13075
  Sterimol/B4: 4.95966  Sterimol/L: 15.5629 
 
 Surface and Volume Properties
  Accessible surface: 459.66  Positive charged surface: 262.226  Negative charged surface: 197.434  Volume: 213.625
  Hydrophobic surface: 322.875  Hydrophilic surface: 136.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.