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PUBCHEM-ZINC00219518

 MMsINC code: MMs02641521
Type: Neutral
Formula: C13H25N3O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCCN1CCCC1)C
InChI:   InChI=1/C13H25N3O3S/c1-20(18,19)16-9-4-5-12(11-16)13(17)14-6-10-15-7-2-3-8-15/h12H,2-11H2,1H3,(H,14,17)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=19.3775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.427 g/mol  logS: -0.40628  SlogP: -0.13  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331694  Sterimol/B1: 2.12289  Sterimol/B2: 2.63503  Sterimol/B3: 3.8188
  Sterimol/B4: 6.3927  Sterimol/L: 17.6051 
 
 Surface and Volume Properties
  Accessible surface: 558.672  Positive charged surface: 415.923  Negative charged surface: 142.749  Volume: 287.125
  Hydrophobic surface: 454.265  Hydrophilic surface: 104.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02641522
PUBCHEM-ZINC00219518