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IBS-ZINC06658898

 MMsINC code: MMs01959695
Type: Neutral
Formula: C23H29N3O2S
SMILES:   S(CCC(NC(=O)C1NCc2c(C1)cccc2)C(=O)Nc1ccc(cc1)CC)C
InChI:   InChI=1/C23H29N3O2S/c1-3-16-8-10-19(11-9-16)25-22(27)20(12-13-29-2)26-23(28)21-14-17-6-4-5-7-18(17)15-24-21/h4-11,20-21,24H,3,12-15H2,1-2H3,(H,25,27)(H,26,28)/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.57 g/mol  logS: -5.66104  SlogP: 3.40624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203437  Sterimol/B1: 2.46953  Sterimol/B2: 3.5555  Sterimol/B3: 4.89834
  Sterimol/B4: 10.3674  Sterimol/L: 19.8933 
 
 Surface and Volume Properties
  Accessible surface: 733.401  Positive charged surface: 456.38  Negative charged surface: 277.021  Volume: 409
  Hydrophobic surface: 589.053  Hydrophilic surface: 144.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.