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NCID-ZINC04775704

 MMsINC code: MMs02404228
Type: Neutral
Formula: C10H11N3O6S
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)/t5-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=120.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.279 g/mol  logS: -4.07331  SlogP: 1.6864  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.146541  Sterimol/B1: 2.50374  Sterimol/B2: 4.27967  Sterimol/B3: 4.98072
  Sterimol/B4: 5.11653  Sterimol/L: 13.4552 
 
 Surface and Volume Properties
  Accessible surface: 447.186  Positive charged surface: 167.477  Negative charged surface: 279.71  Volume: 231.25
  Hydrophobic surface: 148.14  Hydrophilic surface: 299.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02404229
NCID-ZINC04775704