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IBS-ZINC02400863

 MMsINC code: MMs01851840
Type: Neutral
Formula: C19H13Cl2N3O3S
SMILES:   Clc1cc(ccc1)-c1oc(cc1)C(=O)NC(=S)NNC(=O)c1ccc(Cl)cc1
InChI:   InChI=1/C19H13Cl2N3O3S/c20-13-6-4-11(5-7-13)17(25)23-24-19(28)22-18(26)16-9-8-15(27-16)12-2-1-3-14(21)10-12/h1-10H,(H,23,25)(H2,22,24,26,28)

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Potential Energy
Epot(MMFF94)=107.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.303 g/mol  logS: -8.48065  SlogP: 4.2027  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.94153e-07  Sterimol/B1: 2.33252  Sterimol/B2: 2.33348  Sterimol/B3: 3.94989
  Sterimol/B4: 10.62  Sterimol/L: 17.2934 
 
 Surface and Volume Properties
  Accessible surface: 666.528  Positive charged surface: 241.533  Negative charged surface: 424.994  Volume: 364
  Hydrophobic surface: 487.373  Hydrophilic surface: 179.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.