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ENAMINE-ZINC03539150

 MMsINC code: MMs01498002
Type: Neutral
Formula: C19H23N4O3S3+
SMILES:   s1cccc1S(=O)(=O)N1CC[NH+](CC1)CC=1NC(=O)c2c3CCCCc3sc2N=1
InChI:   InChI=1/C19H22N4O3S3/c24-18-17-13-4-1-2-5-14(13)28-19(17)21-15(20-18)12-22-7-9-23(10-8-22)29(25,26)16-6-3-11-27-16/h3,6,11H,1-2,4-5,7-10,12H2,(H,20,21,24)/p+1

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Potential Energy
Epot(MMFF94)=48.5554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.616 g/mol  logS: -4.94052  SlogP: 1.05114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355217  Sterimol/B1: 2.42863  Sterimol/B2: 3.83  Sterimol/B3: 5.14368
  Sterimol/B4: 5.54229  Sterimol/L: 20.9116 
 
 Surface and Volume Properties
  Accessible surface: 690.345  Positive charged surface: 432.582  Negative charged surface: 257.764  Volume: 390.25
  Hydrophobic surface: 538.941  Hydrophilic surface: 151.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs01498003
ENAMINE-ZINC03539150