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IFLAB-ZINC04504271

 MMsINC code: MMs02056106
Type: Neutral
Formula: C17H13ClN4O4S
SMILES:   ClC=1C=CC=2N(C=1)C(=O)N=C(SCC(=O)Nc1cc3OCCOc3cc1)N=2
InChI:   InChI=1/C17H13ClN4O4S/c18-10-1-4-14-20-16(21-17(24)22(14)8-10)27-9-15(23)19-11-2-3-12-13(7-11)26-6-5-25-12/h1-4,7-8H,5-6,9H2,(H,19,23)

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Potential Energy
Epot(MMFF94)=55.8752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.834 g/mol  logS: -5.87801  SlogP: 3.0785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113123  Sterimol/B1: 2.10569  Sterimol/B2: 2.90457  Sterimol/B3: 3.95283
  Sterimol/B4: 5.37887  Sterimol/L: 22.1423 
 
 Surface and Volume Properties
  Accessible surface: 628.768  Positive charged surface: 340.801  Negative charged surface: 287.967  Volume: 330.25
  Hydrophobic surface: 445.607  Hydrophilic surface: 183.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.