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ENAMINE-ZINC03493532

 MMsINC code: MMs01472588
Type: Neutral
Formula: C13H17N3O2S
SMILES:   S(CC(=O)NC(C)C)c1[nH]c2cc(OC)ccc2n1
InChI:   InChI=1/C13H17N3O2S/c1-8(2)14-12(17)7-19-13-15-10-5-4-9(18-3)6-11(10)16-13/h4-6,8H,7H2,1-3H3,(H,14,17)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.364 g/mol  logS: -4.30509  SlogP: 2.1882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197131  Sterimol/B1: 2.1692  Sterimol/B2: 3.96222  Sterimol/B3: 4.04143
  Sterimol/B4: 4.37346  Sterimol/L: 18.8001 
 
 Surface and Volume Properties
  Accessible surface: 541.662  Positive charged surface: 367.344  Negative charged surface: 174.318  Volume: 263.375
  Hydrophobic surface: 357.069  Hydrophilic surface: 184.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.