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ENAMINE-ZINC02654028

 MMsINC code: MMs01277473
Type: Neutral
Formula: C16H16F3N4S2+
SMILES:   s1cccc1-c1nc2nc(sc2c(c1)C(F)(F)F)N1CC[NH+](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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.458 g/mol  logS: -6.14724  SlogP: 3.0848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039738  Sterimol/B1: 2.44505  Sterimol/B2: 4.28924  Sterimol/B3: 4.7541
  Sterimol/B4: 6.95297  Sterimol/L: 17.5804 
 
 Surface and Volume Properties
  Accessible surface: 588.87  Positive charged surface: 334.055  Negative charged surface: 254.816  Volume: 321.5
  Hydrophobic surface: 387.459  Hydrophilic surface: 201.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01277474
ENAMINE-ZINC02654028