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PUBCHEM-ZINC05509088

 MMsINC code: MMs03291161
Type: Neutral
Formula: C10H17N3O4S2
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNS(=O)(=O)N(C)C
InChI:   InChI=1/C10H17N3O4S2/c1-13(2)19(16,17)12-8-7-9-3-5-10(6-4-9)18(11,14)15/h3-6,12H,7-8H2,1-2H3,(H2,11,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-29.4942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.395 g/mol  logS: -1.22785  SlogP: -0.72753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827317  Sterimol/B1: 2.7683  Sterimol/B2: 3.28133  Sterimol/B3: 4.64084
  Sterimol/B4: 4.95787  Sterimol/L: 15.7834 
 
 Surface and Volume Properties
  Accessible surface: 519.948  Positive charged surface: 320.638  Negative charged surface: 199.31  Volume: 258.75
  Hydrophobic surface: 306.694  Hydrophilic surface: 213.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03291162
PUBCHEM-ZINC05509088