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ENAMINE-ZINC03422146

 MMsINC code: MMs01432513
Type: Neutral
Formula: C15H24N3O3S2+
SMILES:   s1cccc1S(=O)(=O)N1CC[NH+](CC1)C(C(=O)N1CCCC1)C
InChI:   InChI=1/C15H23N3O3S2/c1-13(15(19)17-6-2-3-7-17)16-8-10-18(11-9-16)23(20,21)14-5-4-12-22-14/h4-5,12-13H,2-3,6-11H2,1H3/p+1/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=64.6962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.507 g/mol  logS: -2.23196  SlogP: -0.3518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179474  Sterimol/B1: 2.2516  Sterimol/B2: 3.24986  Sterimol/B3: 6.25079
  Sterimol/B4: 7.3203  Sterimol/L: 14.9139 
 
 Surface and Volume Properties
  Accessible surface: 570.86  Positive charged surface: 374.857  Negative charged surface: 196.003  Volume: 327.75
  Hydrophobic surface: 459.091  Hydrophilic surface: 111.769
 
 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


MMs01432514
ENAMINE-ZINC03422146