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ENAMINE-ZINC05213088

 MMsINC code: MMs01598965
Type: Neutral
Formula: C23H25N3O2S
SMILES:   S(C(C(=O)N1CCCC1)C)C1=Nc2c(cccc2)C(=O)N1c1cc(ccc1C)C
InChI:   InChI=1/C23H25N3O2S/c1-15-10-11-16(2)20(14-15)26-22(28)18-8-4-5-9-19(18)24-23(26)29-17(3)21(27)25-12-6-7-13-25/h4-5,8-11,14,17H,6-7,12-13H2,1-3H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.538 g/mol  logS: -6.53772  SlogP: 4.69544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139258  Sterimol/B1: 2.36377  Sterimol/B2: 2.55828  Sterimol/B3: 6.99032
  Sterimol/B4: 11.2033  Sterimol/L: 15.3975 
 
 Surface and Volume Properties
  Accessible surface: 676.713  Positive charged surface: 428.248  Negative charged surface: 248.465  Volume: 393.25
  Hydrophobic surface: 591.217  Hydrophilic surface: 85.496
 
 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.