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NCID-ZINC04775703

 MMsINC code: MMs02404227
Type: Ionized
Formula: C10H10N3O6S-
SMILES:   SC(C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)[O-])C
InChI:   InChI=1/C10H11N3O6S/c1-5(20)9(10(14)15)11-7-3-2-6(12(16)17)4-8(7)13(18)19/h2-5,9,11,20H,1H3,(H,14,15)/p-1/t5-,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.271 g/mol  logS: -4.33376  SlogP: 0.3517  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.15851  Sterimol/B1: 2.32412  Sterimol/B2: 2.72045  Sterimol/B3: 5.13657
  Sterimol/B4: 6.71592  Sterimol/L: 13.0598 
 
 Surface and Volume Properties
  Accessible surface: 455.471  Positive charged surface: 146.915  Negative charged surface: 308.555  Volume: 238.25
  Hydrophobic surface: 160.138  Hydrophilic surface: 295.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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MMs02404226
NCID-ZINC04775703