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ENAMINE-ZINC03539145

 MMsINC code: MMs01497993
Type: Ionized
Formula: C17H21N4O5S2+
SMILES:   s1cccc1S(=O)(=O)N1CC[NH+](CC1)C(C(=O)Nc1cc([N+](=O)[O-])ccc1
)C
InChI:   InChI=1/C17H20N4O5S2/c1-13(17(22)18-14-4-2-5-15(12-14)21(23)24)19-7-9-20(10-8-19)28(25,26)16-6-3-11-27-16/h2-6,11-13H,7-10H2,1H3,(H,18,22)/p+1/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=88.2646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.51 g/mol  logS: -4.39966  SlogP: 0.5727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499471  Sterimol/B1: 2.27701  Sterimol/B2: 3.45531  Sterimol/B3: 4.07846
  Sterimol/B4: 8.37226  Sterimol/L: 19.3681 
 
 Surface and Volume Properties
  Accessible surface: 653.006  Positive charged surface: 331.771  Negative charged surface: 321.235  Volume: 365.125
  Hydrophobic surface: 448.837  Hydrophilic surface: 204.169
 
 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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Parent related molecule:


MMs01497992
ENAMINE-ZINC03539145