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KEYORGANICS-ZINC04059949

 MMsINC code: MMs02120402
Type: Neutral
Formula: C9H10ClN3O2S
SMILES:   Clc1ccc(nc1)NC(=S)NC(OCC)=O
InChI:   InChI=1/C9H10ClN3O2S/c1-2-15-9(14)13-8(16)12-7-4-3-6(10)5-11-7/h3-5H,2H2,1H3,(H2,11,12,13,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.717 g/mol  logS: -3.2419  SlogP: 2.1779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0078331  Sterimol/B1: 2.38252  Sterimol/B2: 2.5359  Sterimol/B3: 3.57068
  Sterimol/B4: 4.26009  Sterimol/L: 16.7645 
 
 Surface and Volume Properties
  Accessible surface: 460.226  Positive charged surface: 262.385  Negative charged surface: 197.841  Volume: 215.625
  Hydrophobic surface: 294.688  Hydrophilic surface: 165.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.