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ENAMINE-ZINC06579116

 MMsINC code: MMs01676355
Type: Neutral
Formula: C19H24N3O3S2+
SMILES:   s1cccc1S(=O)(=O)N1CC[NH+](CC1)CC(=O)N1c2c(CC1C)cccc2
InChI:   InChI=1/C19H23N3O3S2/c1-15-13-16-5-2-3-6-17(16)22(15)18(23)14-20-8-10-21(11-9-20)27(24,25)19-7-4-12-26-19/h2-7,12,15H,8-11,13-14H2,1H3/p+1/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=82.2499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.551 g/mol  logS: -3.68731  SlogP: 0.61507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106924  Sterimol/B1: 2.13131  Sterimol/B2: 4.02088  Sterimol/B3: 4.87041
  Sterimol/B4: 7.60964  Sterimol/L: 17.8911 
 
 Surface and Volume Properties
  Accessible surface: 653.709  Positive charged surface: 392.513  Negative charged surface: 261.196  Volume: 374.125
  Hydrophobic surface: 541.139  Hydrophilic surface: 112.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01676356
ENAMINE-ZINC06579116