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CHEMDIV-ZINC02923256

 MMsINC code: MMs00891766
Type: Neutral
Formula: C18H17ClFN3O3S
SMILES:   Clc1cc(NC(=O)c2sc3N=CN(CCOCC)C(=O)c3c2C)ccc1F
InChI:   InChI=1/C18H17ClFN3O3S/c1-3-26-7-6-23-9-21-17-14(18(23)25)10(2)15(27-17)16(24)22-11-4-5-13(20)12(19)8-11/h4-5,8-9H,3,6-7H2,1-2H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=66.85 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: 0.0637452  Sterimol/B1: 2.16681  Sterimol/B2: 2.96694  Sterimol/B3: 5.45323
  Sterimol/B4: 7.8557  Sterimol/L: 18.2929 
 
 Surface and Volume Properties
  Accessible surface: 644.379  Positive charged surface: 360.406  Negative charged surface: 283.973  Volume: 352.25
  Hydrophobic surface: 536.143  Hydrophilic surface: 108.236
 
 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.