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NIH-ZINC01232475

 MMsINC code: MMs02523306
Type: Neutral
Formula: C13H17ClN6O2S
SMILES:   Clc1ccc(S(=O)(=O)Nc2nc(nc(n2)N)N(CC)CC)cc1
InChI:   InChI=1/C13H17ClN6O2S/c1-3-20(4-2)13-17-11(15)16-12(18-13)19-23(21,22)10-7-5-9(14)6-8-10/h5-8H,3-4H2,1-2H3,(H3,15,16,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-79.5388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.838 g/mol  logS: -4.95426  SlogP: 1.7542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185843  Sterimol/B1: 2.41371  Sterimol/B2: 3.477  Sterimol/B3: 5.81044
  Sterimol/B4: 6.86928  Sterimol/L: 13.7919 
 
 Surface and Volume Properties
  Accessible surface: 573.197  Positive charged surface: 328.047  Negative charged surface: 245.15  Volume: 303
  Hydrophobic surface: 336.241  Hydrophilic surface: 236.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.