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ENAMINE-ZINC03565097

 MMsINC code: MMs01511000
Type: Ionized
Formula: C22H29N4O5S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)C(C(=O)Nc1cc([N+](=O)[O-])ccc1)C)c1c
cc(cc1)C(C)C
InChI:   InChI=1/C22H28N4O5S/c1-16(2)18-7-9-21(10-8-18)32(30,31)25-13-11-24(12-14-25)17(3)22(27)23-19-5-4-6-20(15-19)26(28)29/h4-10,15-17H,11-14H2,1-3H3,(H,23,27)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.563 g/mol  logS: -5.93901  SlogP: 1.6346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767712  Sterimol/B1: 2.93277  Sterimol/B2: 3.84431  Sterimol/B3: 4.43645
  Sterimol/B4: 8.76041  Sterimol/L: 18.8272 
 
 Surface and Volume Properties
  Accessible surface: 696.936  Positive charged surface: 403.439  Negative charged surface: 293.497  Volume: 430.25
  Hydrophobic surface: 466.678  Hydrophilic surface: 230.258
 
 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: 0
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Parent related molecule:


MMs01510999
ENAMINE-ZINC03565097