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NCID-ZINC05579280

 MMsINC code: MMs02477537
Type: Neutral
Formula: C9H10N4O4S3
SMILES:   s1c(nnc1S(=O)(=O)N)NS(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C9H10N4O4S3/c1-6-2-4-7(5-3-6)20(16,17)13-8-11-12-9(18-8)19(10,14)15/h2-5H,1H3,(H,11,13)(H2,10,14,15)

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Potential Energy
Epot(MMFF94)=10.8963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.401 g/mol  logS: -4.2872  SlogP: 0.29472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841045  Sterimol/B1: 2.33635  Sterimol/B2: 3.38064  Sterimol/B3: 4.11315
  Sterimol/B4: 7.99068  Sterimol/L: 13.8545 
 
 Surface and Volume Properties
  Accessible surface: 505.363  Positive charged surface: 215.521  Negative charged surface: 289.842  Volume: 248.625
  Hydrophobic surface: 245.444  Hydrophilic surface: 259.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02477538
NCID-ZINC05579280