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MAYBRIDGE-ZINC00173283

 MMsINC code: MMs02147082
Type: Tautomer
Formula: C11H14Cl2N4S
SMILES:   Clc1cc(NC(NC(=S)NC(C)C)=N)ccc1Cl
InChI:   InChI=1/C11H14Cl2N4S/c1-6(2)15-11(18)17-10(14)16-7-3-4-8(12)9(13)5-7/h3-6H,1-2H3,(H4,14,15,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.233 g/mol  logS: -5.21544  SlogP: 3.21257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470608  Sterimol/B1: 2.52509  Sterimol/B2: 3.87914  Sterimol/B3: 4.50906
  Sterimol/B4: 4.94188  Sterimol/L: 16.8511 
 
 Surface and Volume Properties
  Accessible surface: 522.357  Positive charged surface: 260.236  Negative charged surface: 262.122  Volume: 260.5
  Hydrophobic surface: 343.936  Hydrophilic surface: 178.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02147081
MAYBRIDGE-ZINC00173283