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OTAVA-ZINC05556879

 MMsINC code: MMs02602974
Type: Neutral
Formula: C14H18ClN5OS
SMILES:   Clc1cc(NC(=O)CSc2nnc(n2N)CCCC)ccc1
InChI:   InChI=1/C14H18ClN5OS/c1-2-3-7-12-18-19-14(20(12)16)22-9-13(21)17-11-6-4-5-10(15)8-11/h4-6,8H,2-3,7,9,16H2,1H3,(H,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.851 g/mol  logS: -5.54167  SlogP: 2.71867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264786  Sterimol/B1: 2.31532  Sterimol/B2: 3.67724  Sterimol/B3: 4.22824
  Sterimol/B4: 4.80768  Sterimol/L: 21.148 
 
 Surface and Volume Properties
  Accessible surface: 613.802  Positive charged surface: 353.824  Negative charged surface: 259.978  Volume: 306
  Hydrophobic surface: 416.647  Hydrophilic surface: 197.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.