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CHEMDIV-ZINC02964821

 MMsINC code: MMs00899118
Type: Neutral
Formula: C25H38N4O5S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCCCN1CCc2c(C1)cccc2)N1CCC2(OCCO2)C
C1
InChI:   InChI=1/C25H38N4O5S/c30-24(26-11-3-12-27-13-6-21-4-1-2-5-23(21)20-27)22-7-14-28(15-8-22)35(31,32)29-16-9-25(10-17-29)33-18-19-34-25/h1-2,4-5,22H,3,6-20H2,(H,26,30)

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Potential Energy
Epot(MMFF94)=26.8209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.668 g/mol  logS: -2.82277  SlogP: 1.61307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731718  Sterimol/B1: 2.98279  Sterimol/B2: 4.08308  Sterimol/B3: 6.09537
  Sterimol/B4: 7.66889  Sterimol/L: 21.3945 
 
 Surface and Volume Properties
  Accessible surface: 820.749  Positive charged surface: 618.103  Negative charged surface: 202.646  Volume: 477.375
  Hydrophobic surface: 709.915  Hydrophilic surface: 110.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00899119
CHEMDIV-ZINC02964821