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MAYBRIDGE-ZINC00144727

 MMsINC code: MMs02140334
Type: Tautomer
Formula: C12H16ClN3S
SMILES:   Clc1ccccc1CSC=1NCN(CN=1)CC
InChI:   InChI=1/C12H16ClN3S/c1-2-16-8-14-12(15-9-16)17-7-10-5-3-4-6-11(10)13/h3-6H,2,7-9H2,1H3,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-16.3655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.8 g/mol  logS: -3.19285  SlogP: 3.0357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604523  Sterimol/B1: 1.987  Sterimol/B2: 3.51182  Sterimol/B3: 3.90837
  Sterimol/B4: 5.17062  Sterimol/L: 16.2125 
 
 Surface and Volume Properties
  Accessible surface: 498.776  Positive charged surface: 312.675  Negative charged surface: 186.102  Volume: 251.875
  Hydrophobic surface: 379.711  Hydrophilic surface: 119.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02140333
MAYBRIDGE-ZINC00144727