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CHEMDIV-ZINC02923264

 MMsINC code: MMs00891768
Type: Neutral
Formula: C18H17ClFN3O3S
SMILES:   Clc1cc(F)ccc1NC(=O)c1sc2N=CN(CCOCC)C(=O)c2c1C
InChI:   InChI=1/C18H17ClFN3O3S/c1-3-26-7-6-23-9-21-17-14(18(23)25)10(2)15(27-17)16(24)22-13-5-4-11(20)8-12(13)19/h4-5,8-9H,3,6-7H2,1-2H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=68.5584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.869 g/mol  logS: -5.72925  SlogP: 4.25342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389797  Sterimol/B1: 2.19634  Sterimol/B2: 2.61624  Sterimol/B3: 4.51691
  Sterimol/B4: 7.85478  Sterimol/L: 18.2857 
 
 Surface and Volume Properties
  Accessible surface: 637.178  Positive charged surface: 359.875  Negative charged surface: 277.303  Volume: 349.625
  Hydrophobic surface: 534.255  Hydrophilic surface: 102.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.