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PUBCHEM-ZINC00744974

 MMsINC code: MMs02736107
Type: Neutral
Formula: C24H36ClN3O4S
SMILES:   Clc1ccc(S(=O)(=O)NC(C(CC)C)C(=O)N2CCN(CC2)C(=O)CCC2CCCC2)cc1
InChI:   InChI=1/C24H36ClN3O4S/c1-3-18(2)23(26-33(31,32)21-11-9-20(25)10-12-21)24(30)28-16-14-27(15-17-28)22(29)13-8-19-6-4-5-7-19/h9-12,18-19,23,26H,3-8,13-17H2,1-2H3/t18-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.088 g/mol  logS: -6.16831  SlogP: 3.6742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126057  Sterimol/B1: 2.20369  Sterimol/B2: 3.35639  Sterimol/B3: 6.16534
  Sterimol/B4: 12.2894  Sterimol/L: 18.3973 
 
 Surface and Volume Properties
  Accessible surface: 773.275  Positive charged surface: 480.597  Negative charged surface: 292.678  Volume: 463.25
  Hydrophobic surface: 618.864  Hydrophilic surface: 154.411
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.