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PUBCHEM-ZINC06193263

 MMsINC code: MMs03593450
Type: Ionized
Formula: C24H37N4O2S+
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(cc2C)C)CC[NH+](CC)CC)NCC1OCCC1
InChI:   InChI=1/C24H36N4O2S/c1-5-27(6-2)9-10-28(24(31)25-15-20-8-7-11-30-20)16-19-14-21-18(4)12-17(3)13-22(21)26-23(19)29/h12-14,20H,5-11,15-16H2,1-4H3,(H,25,31)(H,26,29)/p+1/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=57.1257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.652 g/mol  logS: -5.75694  SlogP: 1.91914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12631  Sterimol/B1: 2.19911  Sterimol/B2: 4.05748  Sterimol/B3: 6.19586
  Sterimol/B4: 10.708  Sterimol/L: 17.2489 
 
 Surface and Volume Properties
  Accessible surface: 759.183  Positive charged surface: 532.742  Negative charged surface: 226.441  Volume: 463.25
  Hydrophobic surface: 584.952  Hydrophilic surface: 174.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03593449
PUBCHEM-ZINC06193263