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KEYORGANICS-ZINC01390358

 MMsINC code: MMs02099255
Type: Neutral
Formula: C16H17ClN4O2S
SMILES:   Clc1ccc(cc1)-c1c2n(nc1)C(N)=C(S(=O)(=O)C(C)(C)C)C=N2
InChI:   InChI=1/C16H17ClN4O2S/c1-16(2,3)24(22,23)13-9-19-15-12(8-20-21(15)14(13)18)10-4-6-11(17)7-5-10/h4-9H,18H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.857 g/mol  logS: -4.96958  SlogP: 3.2175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583344  Sterimol/B1: 2.31617  Sterimol/B2: 4.57403  Sterimol/B3: 4.71131
  Sterimol/B4: 5.66595  Sterimol/L: 16.8123 
 
 Surface and Volume Properties
  Accessible surface: 557.138  Positive charged surface: 293.638  Negative charged surface: 263.499  Volume: 316.125
  Hydrophobic surface: 386.619  Hydrophilic surface: 170.519
 
 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.