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ASINEX-ZINC04386678

 MMsINC code: MMs00331333
Type: Neutral
Formula: C14H18ClN3O3S
SMILES:   Clc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1OCC
InChI:   InChI=1/C14H18ClN3O3S/c1-2-21-14-10-12(4-5-13(14)15)22(19,20)17-6-3-8-18-9-7-16-11-18/h4-5,7,9-11,17H,2-3,6,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.6217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.835 g/mol  logS: -2.82908  SlogP: 2.5702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936592  Sterimol/B1: 2.21983  Sterimol/B2: 4.82509  Sterimol/B3: 5.04819
  Sterimol/B4: 6.99582  Sterimol/L: 17.0561 
 
 Surface and Volume Properties
  Accessible surface: 591.492  Positive charged surface: 364.045  Negative charged surface: 227.447  Volume: 303.625
  Hydrophobic surface: 447.942  Hydrophilic surface: 143.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.