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CHEMDIV-ZINC06802950

 MMsINC code: MMs01030059
Type: Ionized
Formula: C23H37N4O2S+
SMILES:   S1CC(=O)N(c2c1nc(cc2C)C)CCCC(=O)NCCC[NH+]1CC(CC(C1)C)C
InChI:   InChI=1/C23H36N4O2S/c1-16-11-17(2)14-26(13-16)9-6-8-24-20(28)7-5-10-27-21(29)15-30-23-22(27)18(3)12-19(4)25-23/h12,16-17H,5-11,13-15H2,1-4H3,(H,24,28)/p+1/t16-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=68.2846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.641 g/mol  logS: -3.66742  SlogP: 1.98444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034915  Sterimol/B1: 2.20801  Sterimol/B2: 4.5212  Sterimol/B3: 5.99116
  Sterimol/B4: 6.58559  Sterimol/L: 21.4927 
 
 Surface and Volume Properties
  Accessible surface: 785.865  Positive charged surface: 570.57  Negative charged surface: 215.296  Volume: 443.5
  Hydrophobic surface: 585.58  Hydrophilic surface: 200.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01030058
CHEMDIV-ZINC06802950