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ENAMINE-ZINC00215329

 MMsINC code: MMs01226947
Type: Neutral
Formula: C18H23N3O2S
SMILES:   s1c2CCCCc2c2c1N=CN(CC(=O)N1CCCCC1C)C2=O
InChI:   InChI=1/C18H23N3O2S/c1-12-6-4-5-9-21(12)15(22)10-20-11-19-17-16(18(20)23)13-7-2-3-8-14(13)24-17/h11-12H,2-10H2,1H3/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.467 g/mol  logS: -4.1835  SlogP: 3.14344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761148  Sterimol/B1: 2.23605  Sterimol/B2: 2.39446  Sterimol/B3: 5.35607
  Sterimol/B4: 6.23264  Sterimol/L: 17.2801 
 
 Surface and Volume Properties
  Accessible surface: 573.994  Positive charged surface: 422.683  Negative charged surface: 151.312  Volume: 323.25
  Hydrophobic surface: 483.156  Hydrophilic surface: 90.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.