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PUBCHEM-ZINC03694785

 MMsINC code: MMs03045439
Type: Neutral
Formula: C19H18F3N3S
SMILES:   s1cc(cc1-c1nn(c2NCCCCc12)-c1cc(ccc1)C(F)(F)F)C
InChI:   InChI=1/C19H18F3N3S/c1-12-9-16(26-11-12)17-15-7-2-3-8-23-18(15)25(24-17)14-6-4-5-13(10-14)19(20,21)22/h4-6,9-11,23H,2-3,7-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.434 g/mol  logS: -5.46867  SlogP: 5.98769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746716  Sterimol/B1: 2.46282  Sterimol/B2: 2.72014  Sterimol/B3: 4.57731
  Sterimol/B4: 9.76848  Sterimol/L: 15.1485 
 
 Surface and Volume Properties
  Accessible surface: 596.6  Positive charged surface: 302.203  Negative charged surface: 294.396  Volume: 329
  Hydrophobic surface: 457.337  Hydrophilic surface: 139.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.