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MAYBRIDGE-ZINC04299341

 MMsINC code: MMs02163084
Type: Neutral
Formula: C17H18ClN3O4S
SMILES:   Clc1cc2sc(nc2cc1)N1CCN(CC1)CCOC(=O)\C=C\C(O)=O
InChI:   InChI=1/C17H18ClN3O4S/c18-12-1-2-13-14(11-12)26-17(19-13)21-7-5-20(6-8-21)9-10-25-16(24)4-3-15(22)23/h1-4,11H,5-10H2,(H,22,23)/b4-3+

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Potential Energy
Epot(MMFF94)=100.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.867 g/mol  logS: -4.28999  SlogP: 2.2557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661878  Sterimol/B1: 2.71208  Sterimol/B2: 3.58477  Sterimol/B3: 4.39121
  Sterimol/B4: 7.69537  Sterimol/L: 19.5993 
 
 Surface and Volume Properties
  Accessible surface: 651.295  Positive charged surface: 374.955  Negative charged surface: 276.341  Volume: 342.625
  Hydrophobic surface: 476.68  Hydrophilic surface: 174.615
 
 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.