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NCID-ZINC05955829

 MMsINC code: MMs02513237
Type: Neutral
Formula: C13H17N5O4S
SMILES:   S(\C(=N/C#N)\NC1CC(OC1CO)N1C=C(C)C(=O)NC1=O)C
InChI:   InChI=1/C13H17N5O4S/c1-7-4-18(13(21)17-11(7)20)10-3-8(9(5-19)22-10)16-12(23-2)15-6-14/h4,8-10,19H,3,5H2,1-2H3,(H,15,16)(H,17,20,21)/t8-,9+,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.14713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.376 g/mol  logS: -2.24396  SlogP: -0.292416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120872  Sterimol/B1: 3.21031  Sterimol/B2: 5.04602  Sterimol/B3: 5.71059
  Sterimol/B4: 5.79703  Sterimol/L: 14.5844 
 
 Surface and Volume Properties
  Accessible surface: 573.86  Positive charged surface: 349.479  Negative charged surface: 224.38  Volume: 294.875
  Hydrophobic surface: 277.232  Hydrophilic surface: 296.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.