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ENAMINE-ZINC03249703

 MMsINC code: MMs01329932
Type: Neutral
Formula: C18H11ClF3N3O3S
SMILES:   Clc1cc(cnc1NC(=O)CN1S(=O)(=O)c2c3c(cccc13)ccc2)C(F)(F)F
InChI:   InChI=1/C18H11ClF3N3O3S/c19-12-7-11(18(20,21)22)8-23-17(12)24-15(26)9-25-13-5-1-3-10-4-2-6-14(16(10)13)29(25,27)28/h1-8H,9H2,(H,23,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.817 g/mol  logS: -6.19507  SlogP: 4.3659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116912  Sterimol/B1: 2.42248  Sterimol/B2: 2.88186  Sterimol/B3: 6.20967
  Sterimol/B4: 6.73156  Sterimol/L: 17.0877 
 
 Surface and Volume Properties
  Accessible surface: 612.104  Positive charged surface: 239.042  Negative charged surface: 361.99  Volume: 334.875
  Hydrophobic surface: 398.065  Hydrophilic surface: 214.039
 
 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.