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NCID-ZINC01731881

 MMsINC code: MMs02354656
Type: Neutral
Formula: C11H18N2O3S3
SMILES:   S(Cc1ccccc1)CCNCNCSS(O)(=O)=O
InChI:   InChI=1/C11H18N2O3S3/c14-19(15,16)18-10-13-9-12-6-7-17-8-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=-7.72702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.474 g/mol  logS: -2.41955  SlogP: 1.2507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357534  Sterimol/B1: 2.67756  Sterimol/B2: 3.34368  Sterimol/B3: 3.98292
  Sterimol/B4: 4.73827  Sterimol/L: 19.2977 
 
 Surface and Volume Properties
  Accessible surface: 575.621  Positive charged surface: 324.9  Negative charged surface: 250.721  Volume: 280.25
  Hydrophobic surface: 338.194  Hydrophilic surface: 237.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02354657
NCID-ZINC01731881