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ENAMINE-ZINC06943638

 MMsINC code: MMs01715583
Type: Tautomer
Formula: C17H17ClFN5S
SMILES:   Clc1cccc(F)c1CN(CN1N=NN(c2ccc(cc2)C)C1=S)C
InChI:   InChI=1/C17H17ClFN5S/c1-12-6-8-13(9-7-12)24-17(25)23(20-21-24)11-22(2)10-14-15(18)4-3-5-16(14)19/h3-9H,10-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.875 g/mol  logS: -5.71943  SlogP: 4.83252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652438  Sterimol/B1: 3.27412  Sterimol/B2: 3.6502  Sterimol/B3: 4.75753
  Sterimol/B4: 5.10042  Sterimol/L: 18.0945 
 
 Surface and Volume Properties
  Accessible surface: 600.522  Positive charged surface: 293.911  Negative charged surface: 306.611  Volume: 336.75
  Hydrophobic surface: 538.374  Hydrophilic surface: 62.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs01715582
ENAMINE-ZINC06943638