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NCID-ZINC04214555

MMsINC code: MMs02383143

Type: Tautomer
Formula: C19H21F3N2S
SMILES:   S1c2c(N(c3c1cccc3)CC(CN(C)C)C)cc(cc2)C(F)(F)F
InChI:   InChI=1/C19H21F3N2S/c1-13(11-23(2)3)12-24-15-6-4-5-7-17(15)25-18-9-8-14(10-16(18)24)19(20,21)22/h4-10,13H,11-12H2,1-3H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=114.018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.451 g/mol  logS: -5.09818  SlogP: 5.8173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168567  Sterimol/B1: 3.01171  Sterimol/B2: 3.84762  Sterimol/B3: 4.74468
  Sterimol/B4: 9.14709  Sterimol/L: 13.2756 
 
 Surface and Volume Properties
  Accessible surface: 578.662  Positive charged surface: 327.36  Negative charged surface: 251.302  Volume: 335.25
  Hydrophobic surface: 421.242  Hydrophilic surface: 157.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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MMs02383142
NCID-ZINC04214555