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NCID-ZINC05329781

 MMsINC code: MMs02451946
Type: Neutral
Formula: C16H11N3O4S
SMILES:   s1c([N+](=O)[O-])cnc1NC(=O)c1ccccc1Oc1ccccc1
InChI:   InChI=1/C16H11N3O4S/c20-15(18-16-17-10-14(24-16)19(21)22)12-8-4-5-9-13(12)23-11-6-2-1-3-7-11/h1-10H,(H,17,18,20)

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Potential Energy
Epot(MMFF94)=88.2528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.347 g/mol  logS: -5.71044  SlogP: 4.0959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380711  Sterimol/B1: 2.29005  Sterimol/B2: 3.4585  Sterimol/B3: 3.6642
  Sterimol/B4: 8.16206  Sterimol/L: 17.6137 
 
 Surface and Volume Properties
  Accessible surface: 557.298  Positive charged surface: 269.844  Negative charged surface: 287.454  Volume: 287.5
  Hydrophobic surface: 414.915  Hydrophilic surface: 142.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.