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PUBCHEM-ZINC06794357

 MMsINC code: MMs03862192
Type: Neutral
Formula: C13H23N3O4S3
SMILES:   S1CC2NC(=O)NC2C1CCCCC(=O)NCCSS(=O)(=O)C
InChI:   InChI=1/C13H23N3O4S3/c1-23(19,20)22-7-6-14-11(17)5-3-2-4-10-12-9(8-21-10)15-13(18)16-12/h9-10,12H,2-8H2,1H3,(H,14,17)(H2,15,16,18)/t9-,10+,12+/m1/s1

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Potential Energy
Epot(MMFF94)=48.4546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.542 g/mol  logS: -2.76866  SlogP: 0.5212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035093  Sterimol/B1: 2.54336  Sterimol/B2: 3.89912  Sterimol/B3: 4.62663
  Sterimol/B4: 5.15867  Sterimol/L: 19.6645 
 
 Surface and Volume Properties
  Accessible surface: 631.071  Positive charged surface: 393.667  Negative charged surface: 237.404  Volume: 327.375
  Hydrophobic surface: 327.853  Hydrophilic surface: 303.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.