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CHEMDIV-ZINC01356975

 MMsINC code: MMs00865458
Type: Neutral
Formula: C14H19N5O2S
SMILES:   S(=O)(=O)(NCC1CCCCC1)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C14H19N5O2S/c20-22(21,16-10-12-4-2-1-3-5-12)14-8-6-13(7-9-14)19-11-15-17-18-19/h6-9,11-12,16H,1-5,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.405 g/mol  logS: -3.06568  SlogP: 1.5209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636483  Sterimol/B1: 2.39882  Sterimol/B2: 4.39625  Sterimol/B3: 4.8456
  Sterimol/B4: 5.413  Sterimol/L: 16.8459 
 
 Surface and Volume Properties
  Accessible surface: 544.357  Positive charged surface: 302.124  Negative charged surface: 208.883  Volume: 289.75
  Hydrophobic surface: 419.148  Hydrophilic surface: 125.209
 
 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.