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KEYORGANICS-ZINC01384678

MMsINC code: MMs02095466

Type: Neutral
Formula: C18H17ClN4S
SMILES:   Clc1ccc(NC(=S)n2nc(N(C)C)c(c2)-c2ccccc2)cc1
InChI:   InChI=1/C18H17ClN4S/c1-22(2)17-16(13-6-4-3-5-7-13)12-23(21-17)18(24)20-15-10-8-14(19)9-11-15/h3-12H,1-2H3,(H,20,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=163.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.881 g/mol  logS: -6.40162  SlogP: 4.5146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462318  Sterimol/B1: 2.32045  Sterimol/B2: 3.36201  Sterimol/B3: 3.69555
  Sterimol/B4: 8.07609  Sterimol/L: 18.6562 
 
 Surface and Volume Properties
  Accessible surface: 603.145  Positive charged surface: 333.849  Negative charged surface: 269.297  Volume: 330
  Hydrophobic surface: 508.482  Hydrophilic surface: 94.663
 
 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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Ions/Tautomers related molecules: no related molecules available.