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ENAMINE-ZINC05688228

 MMsINC code: MMs01633056
Type: Neutral
Formula: C17H21N3O4S
SMILES:   S(=O)(=O)(C)c1cc([N+](=O)[O-])c(NCC(N(C)C)c2ccccc2)cc1
InChI:   InChI=1/C17H21N3O4S/c1-19(2)17(13-7-5-4-6-8-13)12-18-15-10-9-14(25(3,23)24)11-16(15)20(21)22/h4-11,17-18H,12H2,1-3H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.438 g/mol  logS: -3.77805  SlogP: 2.8086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873889  Sterimol/B1: 2.05824  Sterimol/B2: 3.66198  Sterimol/B3: 5.52233
  Sterimol/B4: 6.05075  Sterimol/L: 16.6232 
 
 Surface and Volume Properties
  Accessible surface: 590.348  Positive charged surface: 323.984  Negative charged surface: 266.365  Volume: 324.875
  Hydrophobic surface: 457.113  Hydrophilic surface: 133.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs01633057
ENAMINE-ZINC05688228