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NCID-ZINC01857604

 MMsINC code: MMs02372589
Type: Neutral
Formula: C11H14N2O2S
SMILES:   S1c2c(NC(=O)C1CC)c(N)cc(OC)c2
InChI:   InChI=1/C11H14N2O2S/c1-3-8-11(14)13-10-7(12)4-6(15-2)5-9(10)16-8/h4-5,8H,3,12H2,1-2H3,(H,13,14)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.311 g/mol  logS: -3.05745  SlogP: 2.1002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777186  Sterimol/B1: 2.15269  Sterimol/B2: 2.49333  Sterimol/B3: 4.4915
  Sterimol/B4: 6.32738  Sterimol/L: 12.7482 
 
 Surface and Volume Properties
  Accessible surface: 427.33  Positive charged surface: 287.157  Negative charged surface: 140.173  Volume: 217.75
  Hydrophobic surface: 253.05  Hydrophilic surface: 174.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.