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CHEMBRIDGE-ZINC01162464

 MMsINC code: MMs00676469
Type: Ionized
Formula: C19H20N3O5S+
SMILES:   s1cccc1/C(/O)=C/1\C(N(CC[NH+](C)C)C(=O)C\1=O)c1ccc([N+](=O)[
O-])cc1
InChI:   InChI=1/C19H19N3O5S/c1-20(2)9-10-21-16(12-5-7-13(8-6-12)22(26)27)15(18(24)19(21)25)17(23)14-4-3-11-28-14/h3-8,11,16,23H,9-10H2,1-2H3/p+1/b17-15+/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=82.0532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.451 g/mol  logS: -4.333  SlogP: 1.318  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116656  Sterimol/B1: 2.7163  Sterimol/B2: 4.62882  Sterimol/B3: 5.0243
  Sterimol/B4: 7.77838  Sterimol/L: 16.6701 
 
 Surface and Volume Properties
  Accessible surface: 624.488  Positive charged surface: 351.787  Negative charged surface: 272.702  Volume: 361.125
  Hydrophobic surface: 388.998  Hydrophilic surface: 235.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00676463
CHEMBRIDGE-ZINC01162464