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ENAMINE-ZINC03011165

 MMsINC code: MMs01288923
Type: Neutral
Formula: C12H14N2O3S
SMILES:   s1cccc1C1NC(=O)N(C)C(C(OC)=O)=C1C
InChI:   InChI=1/C12H14N2O3S/c1-7-9(8-5-4-6-18-8)13-12(16)14(2)10(7)11(15)17-3/h4-6,9H,1-3H3,(H,13,16)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.321 g/mol  logS: -2.21824  SlogP: 1.9867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159899  Sterimol/B1: 2.49226  Sterimol/B2: 2.70242  Sterimol/B3: 5.3779
  Sterimol/B4: 7.05973  Sterimol/L: 12.6979 
 
 Surface and Volume Properties
  Accessible surface: 463.991  Positive charged surface: 293.755  Negative charged surface: 170.237  Volume: 240.875
  Hydrophobic surface: 367.15  Hydrophilic surface: 96.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.