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NIH-ZINC06499002

 MMsINC code: MMs02538014
Type: Neutral
Formula: C23H29N3O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC(C(=O)NCc1ccccc1)C)c1ccc(cc1)C
InChI:   InChI=1/C23H29N3O4S/c1-17-8-10-21(11-9-17)31(29,30)26-14-12-20(13-15-26)23(28)25-18(2)22(27)24-16-19-6-4-3-5-7-19/h3-11,18,20H,12-16H2,1-2H3,(H,24,27)(H,25,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.568 g/mol  logS: -4.52147  SlogP: 2.48322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624107  Sterimol/B1: 1.99089  Sterimol/B2: 3.13558  Sterimol/B3: 4.85611
  Sterimol/B4: 9.68648  Sterimol/L: 19.6046 
 
 Surface and Volume Properties
  Accessible surface: 747.877  Positive charged surface: 461.021  Negative charged surface: 286.856  Volume: 421.125
  Hydrophobic surface: 596.232  Hydrophilic surface: 151.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.