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IBS-ZINC05484653

 MMsINC code: MMs01952778
Type: Neutral
Formula: C18H16ClN3O2S
SMILES:   Clc1ccc(cc1)-c1nc(on1)CN(C(=O)c1ccccc1SC)C
InChI:   InChI=1/C18H16ClN3O2S/c1-22(18(23)14-5-3-4-6-15(14)25-2)11-16-20-17(21-24-16)12-7-9-13(19)10-8-12/h3-10H,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.864 g/mol  logS: -6.74746  SlogP: 4.6505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612087  Sterimol/B1: 2.61202  Sterimol/B2: 2.7102  Sterimol/B3: 4.31947
  Sterimol/B4: 8.57927  Sterimol/L: 17.1623 
 
 Surface and Volume Properties
  Accessible surface: 606.47  Positive charged surface: 312.096  Negative charged surface: 294.374  Volume: 335
  Hydrophobic surface: 509.006  Hydrophilic surface: 97.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.