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ASINEX-ZINC01327445

 MMsINC code: MMs00235830
Type: Neutral
Formula: C19H20ClN3O2S
SMILES:   Clc1cc(S(=O)(=O)N2CCC(CC2)c2[nH]c3c(n2)cc(cc3)C)ccc1
InChI:   InChI=1/C19H20ClN3O2S/c1-13-5-6-17-18(11-13)22-19(21-17)14-7-9-23(10-8-14)26(24,25)16-4-2-3-15(20)12-16/h2-6,11-12,14H,7-10H2,1H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.907 g/mol  logS: -5.01448  SlogP: 4.09302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955424  Sterimol/B1: 4.16505  Sterimol/B2: 4.56873  Sterimol/B3: 5.16522
  Sterimol/B4: 5.35633  Sterimol/L: 15.8462 
 
 Surface and Volume Properties
  Accessible surface: 622.254  Positive charged surface: 331.135  Negative charged surface: 291.12  Volume: 346.75
  Hydrophobic surface: 527.813  Hydrophilic surface: 94.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.