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ENAMINE-ZINC05210398

 MMsINC code: MMs01597012
Type: Neutral
Formula: C18H22N4O3S
SMILES:   S(CC(=O)NC(=O)NC1CCCCC1)c1oc(nn1)-c1ccc(cc1)C
InChI:   InChI=1/C18H22N4O3S/c1-12-7-9-13(10-8-12)16-21-22-18(25-16)26-11-15(23)20-17(24)19-14-5-3-2-4-6-14/h7-10,14H,2-6,11H2,1H3,(H2,19,20,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.465 g/mol  logS: -7.32121  SlogP: 3.29562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117918  Sterimol/B1: 3.19963  Sterimol/B2: 3.21614  Sterimol/B3: 3.47946
  Sterimol/B4: 3.69986  Sterimol/L: 23.9531 
 
 Surface and Volume Properties
  Accessible surface: 667.592  Positive charged surface: 415.462  Negative charged surface: 252.13  Volume: 349.625
  Hydrophobic surface: 464.857  Hydrophilic surface: 202.735
 
 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.