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IFLAB-ZINC04315779

 MMsINC code: MMs02039764
Type: Neutral
Formula: C20H20ClN3O3S
SMILES:   Clc1ccc(cc1)-c1[nH]c(SCCNC(=O)c2cc(OC)cc(OC)c2)nc1
InChI:   InChI=1/C20H20ClN3O3S/c1-26-16-9-14(10-17(11-16)27-2)19(25)22-7-8-28-20-23-12-18(24-20)13-3-5-15(21)6-4-13/h3-6,9-12H,7-8H2,1-2H3,(H,22,25)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.917 g/mol  logS: -6.78294  SlogP: 4.2694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0034315  Sterimol/B1: 2.37547  Sterimol/B2: 2.37677  Sterimol/B3: 4.29799
  Sterimol/B4: 6.33098  Sterimol/L: 24.6387 
 
 Surface and Volume Properties
  Accessible surface: 720.019  Positive charged surface: 442.477  Negative charged surface: 277.542  Volume: 379.125
  Hydrophobic surface: 573.26  Hydrophilic surface: 146.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.