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ENAMINE-ZINC02654028

 MMsINC code: MMs01277474
Type: Tautomer
Formula: C16H15F3N4S2
SMILES:   s1cccc1-c1nc2nc(sc2c(c1)C(F)(F)F)N1CCN(CC1)C
InChI:   InChI=1/C16H15F3N4S2/c1-22-4-6-23(7-5-22)15-21-14-13(25-15)10(16(17,18)19)9-11(20-14)12-3-2-8-24-12/h2-3,8-9H,4-7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.45 g/mol  logS: -6.17163  SlogP: 4.5019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220265  Sterimol/B1: 2.72559  Sterimol/B2: 3.42212  Sterimol/B3: 4.29382
  Sterimol/B4: 6.76749  Sterimol/L: 17.7931 
 
 Surface and Volume Properties
  Accessible surface: 582.722  Positive charged surface: 326.161  Negative charged surface: 256.561  Volume: 316.875
  Hydrophobic surface: 430.118  Hydrophilic surface: 152.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01277473
ENAMINE-ZINC02654028