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PUBCHEM-ZINC03588847

MMsINC code: MMs03017770

Type: Neutral
Formula: C20H23ClN2O2S
SMILES:   Clc1cc(NC(=S)N2CCCC2c2cc(OC)c(OC)cc2)ccc1C
InChI:   InChI=1/C20H23ClN2O2S/c1-13-6-8-15(12-16(13)21)22-20(26)23-10-4-5-17(23)14-7-9-18(24-2)19(11-14)25-3/h6-9,11-12,17H,4-5,10H2,1-3H3,(H,22,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=128.088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.935 g/mol  logS: -6.09158  SlogP: 5.29502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165538  Sterimol/B1: 3.81043  Sterimol/B2: 4.45147  Sterimol/B3: 4.96772
  Sterimol/B4: 8.39945  Sterimol/L: 15.6032 
 
 Surface and Volume Properties
  Accessible surface: 644.803  Positive charged surface: 433.201  Negative charged surface: 211.602  Volume: 366.125
  Hydrophobic surface: 581.437  Hydrophilic surface: 63.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.