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CHEMBRIDGE-ZINC00271632

 MMsINC code: MMs00599404
Type: Neutral
Formula: C11H13N3O2S
SMILES:   S(CC(O)COc1ccccc1)c1[nH]ncn1
InChI:   InChI=1/C11H13N3O2S/c15-9(7-17-11-12-8-13-14-11)6-16-10-4-2-1-3-5-10/h1-5,8-9,15H,6-7H2,(H,12,13,14)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.31 g/mol  logS: -3.2487  SlogP: 1.3367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201843  Sterimol/B1: 2.41111  Sterimol/B2: 3.2587  Sterimol/B3: 3.27924
  Sterimol/B4: 4.81952  Sterimol/L: 16.3468 
 
 Surface and Volume Properties
  Accessible surface: 486.715  Positive charged surface: 300.058  Negative charged surface: 186.657  Volume: 231.75
  Hydrophobic surface: 282.336  Hydrophilic surface: 204.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.