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ENAMINE-ZINC02645306

 MMsINC code: MMs01271728
Type: Neutral
Formula: C19H22ClN3OS
SMILES:   Clc1ccccc1Cn1nc(c2cc(sc12)C(=O)NC(CC)CC)C
InChI:   InChI=1/C19H22ClN3OS/c1-4-14(5-2)21-18(24)17-10-15-12(3)22-23(19(15)25-17)11-13-8-6-7-9-16(13)20/h6-10,14H,4-5,11H2,1-3H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.924 g/mol  logS: -6.15245  SlogP: 5.29272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690141  Sterimol/B1: 3.29427  Sterimol/B2: 4.30888  Sterimol/B3: 4.48768
  Sterimol/B4: 7.3304  Sterimol/L: 16.069 
 
 Surface and Volume Properties
  Accessible surface: 636.5  Positive charged surface: 366.079  Negative charged surface: 264.368  Volume: 355.375
  Hydrophobic surface: 556.071  Hydrophilic surface: 80.429
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.