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CHEMDIV-ZINC02938379

 MMsINC code: MMs00894303
Type: Neutral
Formula: C23H30N2O3S
SMILES:   S(=O)(=O)(NCC1CCC(CC1)C(=O)NCc1ccc(cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C23H30N2O3S/c1-17-3-7-19(8-4-17)15-24-23(26)21-11-9-20(10-12-21)16-25-29(27,28)22-13-5-18(2)6-14-22/h3-8,13-14,20-21,25H,9-12,15-16H2,1-2H3,(H,24,26)/t20-,21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.57 g/mol  logS: -4.8999  SlogP: 3.97094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623087  Sterimol/B1: 2.40676  Sterimol/B2: 3.93116  Sterimol/B3: 4.44241
  Sterimol/B4: 7.79491  Sterimol/L: 21.5159 
 
 Surface and Volume Properties
  Accessible surface: 728.919  Positive charged surface: 447.296  Negative charged surface: 281.623  Volume: 406
  Hydrophobic surface: 617.671  Hydrophilic surface: 111.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.