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CHEMDIV-ZINC04872226

 MMsINC code: MMs00958913
Type: Neutral
Formula: C24H47N3O2S
SMILES:   S(CCC(NC(=O)C1CCC(CC1)CC)C(=O)NCCN(CC(C)C)CC(C)C)C
InChI:   InChI=1/C24H47N3O2S/c1-7-20-8-10-21(11-9-20)23(28)26-22(12-15-30-6)24(29)25-13-14-27(16-18(2)3)17-19(4)5/h18-22H,7-17H2,1-6H3,(H,25,29)(H,26,28)/t20-,21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.725 g/mol  logS: -5.37368  SlogP: 4.1709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491006  Sterimol/B1: 2.19703  Sterimol/B2: 4.35701  Sterimol/B3: 6.14553
  Sterimol/B4: 8.99565  Sterimol/L: 21.4575 
 
 Surface and Volume Properties
  Accessible surface: 830.546  Positive charged surface: 600.039  Negative charged surface: 230.507  Volume: 478.125
  Hydrophobic surface: 627.25  Hydrophilic surface: 203.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00958914
CHEMDIV-ZINC04872226