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CHEMDIV-ZINC02736567

 MMsINC code: MMs00887214
Type: Ionized
Formula: C14H14N3O5S2-
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)CCCC(=O)[O-])cc1
InChI:   InChI=1/C14H15N3O5S2/c18-12(2-1-3-13(19)20)16-10-4-6-11(7-5-10)24(21,22)17-14-15-8-9-23-14/h4-9H,1-3H2,(H,15,17)(H,16,18)(H,19,20)/p-1

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Potential Energy
Epot(MMFF94)=-2.74568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.414 g/mol  logS: -2.94208  SlogP: 0.8026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718179  Sterimol/B1: 2.69836  Sterimol/B2: 3.81753  Sterimol/B3: 4.77269
  Sterimol/B4: 6.1149  Sterimol/L: 17.2599 
 
 Surface and Volume Properties
  Accessible surface: 585.859  Positive charged surface: 302.299  Negative charged surface: 283.56  Volume: 304.875
  Hydrophobic surface: 331.992  Hydrophilic surface: 253.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00887213
CHEMDIV-ZINC02736567