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PUBCHEM-ZINC03870401

 MMsINC code: MMs03079566
Type: Neutral
Formula: C9H14N2O4S3
SMILES:   s1c2S(=O)(=O)C(CC(NC)c2cc1S(=O)(=O)N)C
InChI:   InChI=1/C9H14N2O4S3/c1-5-3-7(11-2)6-4-8(18(10,14)15)16-9(6)17(5,12)13/h4-5,7,11H,3H2,1-2H3,(H2,10,14,15)/t5-,7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.419 g/mol  logS: -2.44677  SlogP: 0.3174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13598  Sterimol/B1: 2.18658  Sterimol/B2: 4.1667  Sterimol/B3: 5.07805
  Sterimol/B4: 6.69338  Sterimol/L: 12.2333 
 
 Surface and Volume Properties
  Accessible surface: 464.567  Positive charged surface: 247.987  Negative charged surface: 216.58  Volume: 238.125
  Hydrophobic surface: 227.13  Hydrophilic surface: 237.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03079567
PUBCHEM-ZINC03870401