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ENAMINE-ZINC04805075

 MMsINC code: MMs01552039
Type: Neutral
Formula: C16H21ClN4O3S2
SMILES:   Clc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)CSc1nccn1C
InChI:   InChI=1/C16H21ClN4O3S2/c1-4-21(5-2)26(23,24)12-6-7-13(17)14(10-12)19-15(22)11-25-16-18-8-9-20(16)3/h6-10H,4-5,11H2,1-3H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.954 g/mol  logS: -4.80495  SlogP: 3.194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585131  Sterimol/B1: 2.11745  Sterimol/B2: 3.22115  Sterimol/B3: 6.04155
  Sterimol/B4: 8.0237  Sterimol/L: 19.2119 
 
 Surface and Volume Properties
  Accessible surface: 663.554  Positive charged surface: 405.409  Negative charged surface: 258.145  Volume: 364.375
  Hydrophobic surface: 467.428  Hydrophilic surface: 196.126
 
 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.