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CHEMDIV-ZINC06931327

 MMsINC code: MMs01063893
Type: Neutral
Formula: C23H25N3O3S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCc2c1cccc2)C)c1cc2c3CCCCc3[nH]c2cc1
InChI:   InChI=1/C23H25N3O3S/c1-25(15-23(27)26-13-12-16-6-2-5-9-22(16)26)30(28,29)17-10-11-21-19(14-17)18-7-3-4-8-20(18)24-21/h2,5-6,9-11,14,24H,3-4,7-8,12-13,15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -4.75146  SlogP: 3.25641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045876  Sterimol/B1: 2.39025  Sterimol/B2: 2.47559  Sterimol/B3: 5.33397
  Sterimol/B4: 8.09526  Sterimol/L: 19.0761 
 
 Surface and Volume Properties
  Accessible surface: 680.832  Positive charged surface: 454.699  Negative charged surface: 220.642  Volume: 394.375
  Hydrophobic surface: 575.11  Hydrophilic surface: 105.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.