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ENAMINE-ZINC05210461

 MMsINC code: MMs01597040
Type: Neutral
Formula: C17H20N4O3S
SMILES:   S(CC(=O)NC(=O)NC1CCCC1)c1oc(nn1)-c1ccc(cc1)C
InChI:   InChI=1/C17H20N4O3S/c1-11-6-8-12(9-7-11)15-20-21-17(24-15)25-10-14(22)19-16(23)18-13-4-2-3-5-13/h6-9,13H,2-5,10H2,1H3,(H2,18,19,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.438 g/mol  logS: -6.80599  SlogP: 2.90552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133146  Sterimol/B1: 3.41368  Sterimol/B2: 3.60996  Sterimol/B3: 3.61826
  Sterimol/B4: 3.92993  Sterimol/L: 23.042 
 
 Surface and Volume Properties
  Accessible surface: 651.474  Positive charged surface: 394.969  Negative charged surface: 256.505  Volume: 331.625
  Hydrophobic surface: 450.47  Hydrophilic surface: 201.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.