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ENAMINE-ZINC00215331

 MMsINC code: MMs01226948
Type: Neutral
Formula: C18H23N3O2S
SMILES:   s1c2CCCCc2c2c1N=CN(CC(=O)N1CCC(CC1)C)C2=O
InChI:   InChI=1/C18H23N3O2S/c1-12-6-8-20(9-7-12)15(22)10-21-11-19-17-16(18(21)23)13-4-2-3-5-14(13)24-17/h11-12H,2-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.467 g/mol  logS: -4.37151  SlogP: 3.00094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487515  Sterimol/B1: 3.52325  Sterimol/B2: 3.6338  Sterimol/B3: 4.26313
  Sterimol/B4: 4.74915  Sterimol/L: 18.2632 
 
 Surface and Volume Properties
  Accessible surface: 589.253  Positive charged surface: 426.648  Negative charged surface: 162.605  Volume: 328
  Hydrophobic surface: 478.726  Hydrophilic surface: 110.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.