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ASINEX-ZINC00810030

 MMsINC code: MMs00174825
Type: Neutral
Formula: C20H30N2O4S
SMILES:   S(=O)(=O)(NC1CCCCC1)c1ccc(cc1)CCC(=O)NCC1OCCC1
InChI:   InChI=1/C20H30N2O4S/c23-20(21-15-18-7-4-14-26-18)13-10-16-8-11-19(12-9-16)27(24,25)22-17-5-2-1-3-6-17/h8-9,11-12,17-18,22H,1-7,10,13-15H2,(H,21,23)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.536 g/mol  logS: -3.47854  SlogP: 2.52537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032948  Sterimol/B1: 2.32259  Sterimol/B2: 4.27402  Sterimol/B3: 4.94753
  Sterimol/B4: 5.596  Sterimol/L: 21.7599 
 
 Surface and Volume Properties
  Accessible surface: 694.796  Positive charged surface: 492.192  Negative charged surface: 202.604  Volume: 378.625
  Hydrophobic surface: 562.365  Hydrophilic surface: 132.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.