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PUBCHEM-ZINC04461182

 MMsINC code: MMs03122504
Type: Neutral
Formula: C21H27N3O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1ccc(cc1)CCCC)CC1OCCC1
InChI:   InChI=1/C21H27N3O3S/c1-2-3-5-16-7-9-17(10-8-16)20(26)24(14-18-6-4-12-27-18)15-19(25)23-21-22-11-13-28-21/h7-11,13,18H,2-6,12,14-15H2,1H3,(H,22,23,25)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=104.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.531 g/mol  logS: -5.60742  SlogP: 3.74557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809244  Sterimol/B1: 2.0314  Sterimol/B2: 3.88042  Sterimol/B3: 5.49175
  Sterimol/B4: 10.5295  Sterimol/L: 17.7457 
 
 Surface and Volume Properties
  Accessible surface: 701.409  Positive charged surface: 488.715  Negative charged surface: 212.694  Volume: 389.25
  Hydrophobic surface: 588.325  Hydrophilic surface: 113.084
 
 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.