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NCID-ZINC01663340

 MMsINC code: MMs02299793
Type: Neutral
Formula: C14H19N5O4S
SMILES:   S(=O)(=O)(Nn1cnnc1)c1ccc(NC(OCCCCC)=O)cc1
InChI:   InChI=1/C14H19N5O4S/c1-2-3-4-9-23-14(20)17-12-5-7-13(8-6-12)24(21,22)18-19-10-15-16-11-19/h5-8,10-11,18H,2-4,9H2,1H3,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.403 g/mol  logS: -3.7426  SlogP: 1.9492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279745  Sterimol/B1: 3.40291  Sterimol/B2: 3.6888  Sterimol/B3: 4.16244
  Sterimol/B4: 5.49484  Sterimol/L: 20.2567 
 
 Surface and Volume Properties
  Accessible surface: 604.996  Positive charged surface: 382.046  Negative charged surface: 222.95  Volume: 306.625
  Hydrophobic surface: 380.363  Hydrophilic surface: 224.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.