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ENAMINE-ZINC03271935

 MMsINC code: MMs01343088
Type: Tautomer
Formula: C24H25ClN4O3S2
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCCC1)C(=O)Nc1sc2c(n1)CCN(C2)Cc1ccccc1
InChI:   InChI=1/C24H25ClN4O3S2/c25-19-9-8-18(14-22(19)34(31,32)29-11-4-5-12-29)23(30)27-24-26-20-10-13-28(16-21(20)33-24)15-17-6-2-1-3-7-17/h1-3,6-9,14H,4-5,10-13,15-16H2,(H,26,27,30)

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Potential Energy
Epot(MMFF94)=87.6363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 517.074 g/mol  logS: -6.15553  SlogP: 4.92437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632262  Sterimol/B1: 2.46689  Sterimol/B2: 3.98769  Sterimol/B3: 5.61751
  Sterimol/B4: 7.37246  Sterimol/L: 21.7011 
 
 Surface and Volume Properties
  Accessible surface: 778.243  Positive charged surface: 462.124  Negative charged surface: 316.119  Volume: 450.625
  Hydrophobic surface: 652.766  Hydrophilic surface: 125.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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MMs01343087
ENAMINE-ZINC03271935