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CHEMDIV-ZINC06894321

 MMsINC code: MMs01055914
Type: Neutral
Formula: C20H38N4O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCCCN1CCCCC1CC)N1CCOCC1
InChI:   InChI=1/C20H38N4O4S/c1-2-19-8-3-4-10-22(19)11-6-9-21-20(25)18-7-5-12-24(17-18)29(26,27)23-13-15-28-16-14-23/h18-19H,2-17H2,1H3,(H,21,25)/t18-,19+/m1/s1

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Potential Energy
Epot(MMFF94)=18.3441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.614 g/mol  logS: -1.40315  SlogP: 1.0462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614878  Sterimol/B1: 2.89868  Sterimol/B2: 3.21934  Sterimol/B3: 5.40255
  Sterimol/B4: 7.65968  Sterimol/L: 19.5918 
 
 Surface and Volume Properties
  Accessible surface: 723.275  Positive charged surface: 574.543  Negative charged surface: 148.732  Volume: 414.5
  Hydrophobic surface: 594.75  Hydrophilic surface: 128.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01055915
CHEMDIV-ZINC06894321