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AURORAFEINCHEMIE-ZINC02413229

 MMsINC code: MMs00453217
Type: Neutral
Formula: C21H26N2O3S
SMILES:   S(CCC(NC(=O)NCC(c1ccccc1)c1ccccc1)C(OC)=O)C
InChI:   InChI=1/C21H26N2O3S/c1-26-20(24)19(13-14-27-2)23-21(25)22-15-18(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-19H,13-15H2,1-2H3,(H2,22,23,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.516 g/mol  logS: -4.67798  SlogP: 3.4124  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.163471  Sterimol/B1: 1.969  Sterimol/B2: 3.02061  Sterimol/B3: 7.35123
  Sterimol/B4: 10.0933  Sterimol/L: 16.667 
 
 Surface and Volume Properties
  Accessible surface: 711.425  Positive charged surface: 448.757  Negative charged surface: 262.669  Volume: 383.375
  Hydrophobic surface: 595.405  Hydrophilic surface: 116.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.