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IBS-ZINC02360626

 MMsINC code: MMs01843106
Type: Neutral
Formula: C19H18ClN5O2S
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)N\N=C\c2ccc(O)cc2)n1CC
InChI:   InChI=1/C19H18ClN5O2S/c1-2-25-18(14-5-7-15(20)8-6-14)23-24-19(25)28-12-17(27)22-21-11-13-3-9-16(26)10-4-13/h3-11,26H,2,12H2,1H3,(H,22,27)/b21-11+

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Potential Energy
Epot(MMFF94)=101.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.905 g/mol  logS: -7.06545  SlogP: 3.8328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00685039  Sterimol/B1: 2.14163  Sterimol/B2: 2.51302  Sterimol/B3: 3.44516
  Sterimol/B4: 6.84021  Sterimol/L: 24.5814 
 
 Surface and Volume Properties
  Accessible surface: 692.275  Positive charged surface: 371.234  Negative charged surface: 321.041  Volume: 370.25
  Hydrophobic surface: 475.128  Hydrophilic surface: 217.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.