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CHEMDIV-ZINC06818444

 MMsINC code: MMs01041952
Type: Neutral
Formula: C14H17ClN4O3S2
SMILES:   Clc1ccc(N(S(=O)(=O)c2sc(nn2)NC(=O)C(C)(C)C)C)cc1
InChI:   InChI=1/C14H17ClN4O3S2/c1-14(2,3)11(20)16-12-17-18-13(23-12)24(21,22)19(4)10-7-5-9(15)6-8-10/h5-8H,1-4H3,(H,16,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.9 g/mol  logS: -5.2113  SlogP: 3.0012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589382  Sterimol/B1: 2.11595  Sterimol/B2: 5.19253  Sterimol/B3: 5.72798
  Sterimol/B4: 5.80793  Sterimol/L: 17.0005 
 
 Surface and Volume Properties
  Accessible surface: 607.849  Positive charged surface: 292.906  Negative charged surface: 314.943  Volume: 322.5
  Hydrophobic surface: 426.183  Hydrophilic surface: 181.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.