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PUBCHEM-ZINC00690054

 MMsINC code: MMs02728322
Type: Neutral
Formula: C23H27ClN4O4S
SMILES:   Clc1ccc(cc1)C(=O)N(CC(=O)Nc1scc(n1)CC(=O)N1CC(OC(C1)C)C)C1CC
1
InChI:   InChI=1/C23H27ClN4O4S/c1-14-10-27(11-15(2)32-14)21(30)9-18-13-33-23(25-18)26-20(29)12-28(19-7-8-19)22(31)16-3-5-17(24)6-4-16/h3-6,13-15,19H,7-12H2,1-2H3,(H,25,26,29)/t14-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=188.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.012 g/mol  logS: -5.37992  SlogP: 3.21807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315835  Sterimol/B1: 2.10152  Sterimol/B2: 5.15199  Sterimol/B3: 5.91286
  Sterimol/B4: 7.23359  Sterimol/L: 19.8007 
 
 Surface and Volume Properties
  Accessible surface: 778.312  Positive charged surface: 465.924  Negative charged surface: 312.388  Volume: 439.25
  Hydrophobic surface: 594.497  Hydrophilic surface: 183.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.