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CHEMDIV-ZINC06802947

 MMsINC code: MMs01030054
Type: Neutral
Formula: C23H36N4O2S
SMILES:   S1CC(=O)N(c2c1nc(cc2C)C)CCCC(=O)NCCCN1CC(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)/t16-,17+

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Potential Energy
Epot(MMFF94)=99.5039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.633 g/mol  logS: -3.69181  SlogP: 3.40154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468183  Sterimol/B1: 2.14371  Sterimol/B2: 3.29228  Sterimol/B3: 6.55967
  Sterimol/B4: 7.22129  Sterimol/L: 22.0014 
 
 Surface and Volume Properties
  Accessible surface: 782.418  Positive charged surface: 566.816  Negative charged surface: 215.602  Volume: 436.25
  Hydrophobic surface: 602.167  Hydrophilic surface: 180.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01030055
CHEMDIV-ZINC06802947