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ASINEX-ZINC01064318

 MMsINC code: MMs00228353
Type: Neutral
Formula: C17H11ClF2N4O2S
SMILES:   ClC(F)(F)C=1n2nc(cc2N=C(C=1)c1sccc1)C(=O)NCc1occc1
InChI:   InChI=1/C17H11ClF2N4O2S/c18-17(19,20)14-7-11(13-4-2-6-27-13)22-15-8-12(23-24(14)15)16(25)21-9-10-3-1-5-26-10/h1-8H,9H2,(H,21,25)

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Potential Energy
Epot(MMFF94)=57.5426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.816 g/mol  logS: -6.11971  SlogP: 4.9608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184501  Sterimol/B1: 2.96722  Sterimol/B2: 4.02626  Sterimol/B3: 4.37169
  Sterimol/B4: 5.68831  Sterimol/L: 19.2646 
 
 Surface and Volume Properties
  Accessible surface: 631.161  Positive charged surface: 229.743  Negative charged surface: 401.418  Volume: 328.5
  Hydrophobic surface: 413.515  Hydrophilic surface: 217.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.