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CHEMDIV-ZINC04712033

 MMsINC code: MMs00943400
Type: Neutral
Formula: C21H34N2O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC(C)c1ccc(OCCCC)cc1)CCC
InChI:   InChI=1/C21H34N2O4S/c1-4-6-15-27-20-9-7-18(8-10-20)17(3)22-21(24)19-11-13-23(14-12-19)28(25,26)16-5-2/h7-10,17,19H,4-6,11-16H2,1-3H3,(H,22,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.579 g/mol  logS: -3.67468  SlogP: 3.59  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310239  Sterimol/B1: 2.31372  Sterimol/B2: 3.31598  Sterimol/B3: 3.99159
  Sterimol/B4: 9.72516  Sterimol/L: 22.2865 
 
 Surface and Volume Properties
  Accessible surface: 756.493  Positive charged surface: 527.393  Negative charged surface: 229.101  Volume: 408
  Hydrophobic surface: 605.37  Hydrophilic surface: 151.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.