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ENAMINE-ZINC03310136

 MMsINC code: MMs01363351
Type: Neutral
Formula: C17H24ClF3N3O3S+
SMILES:   Clc1ccc(cc1S(=O)(=O)NC(C(=O)N(C)C1CC[NH+](CC1)C)C)C(F)(F)F
InChI:   InChI=1/C17H23ClF3N3O3S/c1-11(16(25)24(3)13-6-8-23(2)9-7-13)22-28(26,27)15-10-12(17(19,20)21)4-5-14(15)18/h4-5,10-11,13,22H,6-9H2,1-3H3/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.91 g/mol  logS: -3.83337  SlogP: 1.4726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774484  Sterimol/B1: 2.4482  Sterimol/B2: 2.49587  Sterimol/B3: 6.27377
  Sterimol/B4: 7.88451  Sterimol/L: 17.4463 
 
 Surface and Volume Properties
  Accessible surface: 648.658  Positive charged surface: 365.044  Negative charged surface: 283.614  Volume: 369.875
  Hydrophobic surface: 402.138  Hydrophilic surface: 246.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs01363352
ENAMINE-ZINC03310136