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CHEMDIV-ZINC02964821

 MMsINC code: MMs00899119
Type: Ionized
Formula: C25H39N4O5S+
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCCC[NH+]1CCc2c(C1)cccc2)N1CCC2(OCC
O2)CC1
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)/p+1

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Potential Energy
Epot(MMFF94)=-2.2025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.676 g/mol  logS: -2.79838  SlogP: 0.19597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658198  Sterimol/B1: 3.51497  Sterimol/B2: 3.61218  Sterimol/B3: 4.2611
  Sterimol/B4: 9.65215  Sterimol/L: 17.9142 
 
 Surface and Volume Properties
  Accessible surface: 813.361  Positive charged surface: 617.332  Negative charged surface: 196.028  Volume: 483.875
  Hydrophobic surface: 678.664  Hydrophilic surface: 134.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00899118
CHEMDIV-ZINC02964821