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NCID-ZINC01676376

 MMsINC code: MMs02311585
Type: Neutral
Formula: C11H14N3O3S+
SMILES:   s1c[n+](CC2=CNC(=O)NC2=O)c(C)c1CCO
InChI:   InChI=1/C11H13N3O3S/c1-7-9(2-3-15)18-6-14(7)5-8-4-12-11(17)13-10(8)16/h4,6,15H,2-3,5H2,1H3,(H-,12,13,16,17)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.3341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.317 g/mol  logS: -1.25503  SlogP: -0.13151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942998  Sterimol/B1: 2.25965  Sterimol/B2: 3.24645  Sterimol/B3: 3.90257
  Sterimol/B4: 5.75755  Sterimol/L: 15.2298 
 
 Surface and Volume Properties
  Accessible surface: 460.955  Positive charged surface: 288.647  Negative charged surface: 172.308  Volume: 233.875
  Hydrophobic surface: 242.406  Hydrophilic surface: 218.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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.