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PUBCHEM-ZINC03199875

 MMsINC code: MMs03007369
Type: Neutral
Formula: C9H14N2O6S2
SMILES:   S(=O)(=O)(N(C)c1cc(N)ccc1)CCOS(O)(=O)=O
InChI:   InChI=1/C9H14N2O6S2/c1-11(9-4-2-3-8(10)7-9)18(12,13)6-5-17-19(14,15)16/h2-4,7H,5-6,10H2,1H3,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=15.6733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.351 g/mol  logS: -1.29443  SlogP: -0.7115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526002  Sterimol/B1: 2.29161  Sterimol/B2: 2.48699  Sterimol/B3: 4.42603
  Sterimol/B4: 6.92954  Sterimol/L: 15.7005 
 
 Surface and Volume Properties
  Accessible surface: 491.534  Positive charged surface: 268.393  Negative charged surface: 223.141  Volume: 240.125
  Hydrophobic surface: 235.264  Hydrophilic surface: 256.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03007370
PUBCHEM-ZINC03199875