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PUBCHEM-ZINC05702328

MMsINC code: MMs03353750

Type: Neutral
Formula: C18H18ClN3O2S
SMILES:   Clc1ccccc1CN1C(=N)c2cc(OC)c(OC)cc2N=C1SC
InChI:   InChI=1/C18H18ClN3O2S/c1-23-15-8-12-14(9-16(15)24-2)21-18(25-3)22(17(12)20)10-11-6-4-5-7-13(11)19/h4-9,20H,10H2,1-3H3/b20-17-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=83.7982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.88 g/mol  logS: -5.93701  SlogP: 4.81527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728529  Sterimol/B1: 2.1093  Sterimol/B2: 4.15475  Sterimol/B3: 4.90202
  Sterimol/B4: 9.78189  Sterimol/L: 16.2281 
 
 Surface and Volume Properties
  Accessible surface: 605.483  Positive charged surface: 383.571  Negative charged surface: 221.912  Volume: 338.125
  Hydrophobic surface: 519.725  Hydrophilic surface: 85.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.