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ENAMINE-ZINC02412535

 MMsINC code: MMs01250818
Type: Neutral
Formula: C18H19ClN4S
SMILES:   Clc1ccccc1N1CCN(CC1)c1ncnc2sc(C)c(c12)C
InChI:   InChI=1/C18H19ClN4S/c1-12-13(2)24-18-16(12)17(20-11-21-18)23-9-7-22(8-10-23)15-6-4-3-5-14(15)19/h3-6,11H,7-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.897 g/mol  logS: -5.87008  SlogP: 4.28814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585111  Sterimol/B1: 2.9293  Sterimol/B2: 3.56438  Sterimol/B3: 3.60789
  Sterimol/B4: 7.68087  Sterimol/L: 16.1613 
 
 Surface and Volume Properties
  Accessible surface: 576.172  Positive charged surface: 340.137  Negative charged surface: 232.482  Volume: 331.5
  Hydrophobic surface: 492.238  Hydrophilic surface: 83.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.