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ASINEX-ZINC04937871

 MMsINC code: MMs00406080
Type: Neutral
Formula: C16H18ClN3O4S
SMILES:   Clc1cc(S(=O)(=O)NC(C(=O)NCc2ccncc2)C)c(OC)cc1
InChI:   InChI=1/C16H18ClN3O4S/c1-11(16(21)19-10-12-5-7-18-8-6-12)20-25(22,23)15-9-13(17)3-4-14(15)24-2/h3-9,11,20H,10H2,1-2H3,(H,19,21)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=63.6558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.856 g/mol  logS: -3.01707  SlogP: 1.9932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818511  Sterimol/B1: 2.68545  Sterimol/B2: 4.45029  Sterimol/B3: 4.81926
  Sterimol/B4: 5.2005  Sterimol/L: 17.4363 
 
 Surface and Volume Properties
  Accessible surface: 601.022  Positive charged surface: 342.834  Negative charged surface: 258.187  Volume: 327.375
  Hydrophobic surface: 448.7  Hydrophilic surface: 152.322
 
 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.