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ASINEX-ZINC00791649

 MMsINC code: MMs00165082
Type: Neutral
Formula: C21H26N2O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCc1ccccc1OC)c1ccc(cc1)C
InChI:   InChI=1/C21H26N2O4S/c1-16-9-11-19(12-10-16)28(25,26)23-13-5-7-18(15-23)21(24)22-14-17-6-3-4-8-20(17)27-2/h3-4,6,8-12,18H,5,7,13-15H2,1-2H3,(H,22,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -4.07207  SlogP: 2.98712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737251  Sterimol/B1: 2.93629  Sterimol/B2: 3.13519  Sterimol/B3: 5.94559
  Sterimol/B4: 6.30608  Sterimol/L: 20.3794 
 
 Surface and Volume Properties
  Accessible surface: 692.967  Positive charged surface: 447.835  Negative charged surface: 245.132  Volume: 382.125
  Hydrophobic surface: 596.792  Hydrophilic surface: 96.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.