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ENAMINE-ZINC05958862

 MMsINC code: MMs01648722
Type: Neutral
Formula: C16H20N3O3S+
SMILES:   s1cccc1C([NH+](C)C)CNC(=O)Cc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H19N3O3S/c1-18(2)14(15-4-3-9-23-15)11-17-16(20)10-12-5-7-13(8-6-12)19(21)22/h3-9,14H,10-11H2,1-2H3,(H,17,20)/p+1/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=53.2409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.42 g/mol  logS: -3.83078  SlogP: 1.29627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970321  Sterimol/B1: 2.38963  Sterimol/B2: 3.61128  Sterimol/B3: 4.20201
  Sterimol/B4: 6.17129  Sterimol/L: 17.7182 
 
 Surface and Volume Properties
  Accessible surface: 579.136  Positive charged surface: 346.614  Negative charged surface: 232.522  Volume: 316.75
  Hydrophobic surface: 436.001  Hydrophilic surface: 143.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs01648723
ENAMINE-ZINC05958862