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CHEMDIV-ZINC05084112

 MMsINC code: MMs00988577
Type: Neutral
Formula: C13H18N2O4S2
SMILES:   s1c2c(cc1C(=O)NCCN1CCOCC1)CS(=O)(=O)C2
InChI:   InChI=1/C13H18N2O4S2/c16-13(14-1-2-15-3-5-19-6-4-15)11-7-10-8-21(17,18)9-12(10)20-11/h7H,1-6,8-9H2,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.429 g/mol  logS: -1.8871  SlogP: 0.7713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264165  Sterimol/B1: 2.58307  Sterimol/B2: 3.11031  Sterimol/B3: 3.5072
  Sterimol/B4: 5.20698  Sterimol/L: 18.355 
 
 Surface and Volume Properties
  Accessible surface: 555.046  Positive charged surface: 369.646  Negative charged surface: 185.4  Volume: 282.5
  Hydrophobic surface: 414.6  Hydrophilic surface: 140.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00988578
CHEMDIV-ZINC05084112