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ENAMINE-ZINC02627027

 MMsINC code: MMs01259507
Type: Neutral
Formula: C21H24N4O6S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(C(=O)Nc1ccc(cc1)C(=O)C)C)c1ccccc1[N+](
=O)[O-]
InChI:   InChI=1/C21H24N4O6S/c1-15(21(27)22-18-9-7-17(8-10-18)16(2)26)23-11-13-24(14-12-23)32(30,31)20-6-4-3-5-19(20)25(28)29/h3-10,15H,11-14H2,1-2H3,(H,22,27)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.511 g/mol  logS: -4.77131  SlogP: 2.1309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461063  Sterimol/B1: 2.17801  Sterimol/B2: 3.15148  Sterimol/B3: 4.41154
  Sterimol/B4: 8.22002  Sterimol/L: 20.7337 
 
 Surface and Volume Properties
  Accessible surface: 690.953  Positive charged surface: 378.791  Negative charged surface: 312.162  Volume: 401.625
  Hydrophobic surface: 487.701  Hydrophilic surface: 203.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01259508
ENAMINE-ZINC02627027