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CHEMDIV-ZINC06868382

 MMsINC code: MMs01049570
Type: Neutral
Formula: C19H18ClN5O2S
SMILES:   Clc1ccc(NC(=O)CCCc2n3-c4c(scc4)C(=O)N(c3nn2)CC)cc1
InChI:   InChI=1/C19H18ClN5O2S/c1-2-24-18(27)17-14(10-11-28-17)25-15(22-23-19(24)25)4-3-5-16(26)21-13-8-6-12(20)7-9-13/h6-11H,2-5H2,1H3,(H,21,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.905 g/mol  logS: -5.33663  SlogP: 3.92367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739319  Sterimol/B1: 2.73163  Sterimol/B2: 4.42295  Sterimol/B3: 4.57088
  Sterimol/B4: 6.93243  Sterimol/L: 20.0991 
 
 Surface and Volume Properties
  Accessible surface: 658.446  Positive charged surface: 326.926  Negative charged surface: 331.519  Volume: 359.5
  Hydrophobic surface: 516.175  Hydrophilic surface: 142.271
 
 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.