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ENAMINE-ZINC03253553

 MMsINC code: MMs01332151
Type: Neutral
Formula: C18H13ClF3N3OS
SMILES:   Clc1ccc(cc1NC(=O)C(Sc1ncnc2c1cccc2)C)C(F)(F)F
InChI:   InChI=1/C18H13ClF3N3OS/c1-10(27-17-12-4-2-3-5-14(12)23-9-24-17)16(26)25-15-8-11(18(20,21)22)6-7-13(15)19/h2-10H,1H3,(H,25,26)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=99.2168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.835 g/mol  logS: -7.58156  SlogP: 5.7328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210609  Sterimol/B1: 2.44981  Sterimol/B2: 3.37705  Sterimol/B3: 3.92063
  Sterimol/B4: 6.90917  Sterimol/L: 17.5308 
 
 Surface and Volume Properties
  Accessible surface: 607.63  Positive charged surface: 259.242  Negative charged surface: 343.27  Volume: 331.875
  Hydrophobic surface: 374.619  Hydrophilic surface: 233.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.