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OTAVA-ZINC05556857

 MMsINC code: MMs02602957
Type: Neutral
Formula: C14H18ClN5OS
SMILES:   Clc1ccccc1NC(=O)CSc1nnc(n1N)CCCC
InChI:   InChI=1/C14H18ClN5OS/c1-2-3-8-12-18-19-14(20(12)16)22-9-13(21)17-11-7-5-4-6-10(11)15/h4-7H,2-3,8-9,16H2,1H3,(H,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6724 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: 0.0266409  Sterimol/B1: 2.31144  Sterimol/B2: 3.67113  Sterimol/B3: 4.80895
  Sterimol/B4: 5.28029  Sterimol/L: 20.5784 
 
 Surface and Volume Properties
  Accessible surface: 604.911  Positive charged surface: 350.792  Negative charged surface: 254.119  Volume: 306.375
  Hydrophobic surface: 415.031  Hydrophilic surface: 189.88
 
 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.