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IBS-ZINC01775727

 MMsINC code: MMs01774149
Type: Tautomer
Formula: C22H21ClN4O3S
SMILES:   Clc1ccc(cc1)C\1N(CCCn2ccnc2)C(=O)C(=O)/C/1=C(\O)/c1sc(nc1C)C
InChI:   InChI=1/C22H21ClN4O3S/c1-13-21(31-14(2)25-13)19(28)17-18(15-4-6-16(23)7-5-15)27(22(30)20(17)29)10-3-9-26-11-8-24-12-26/h4-8,11-12,18,28H,3,9-10H2,1-2H3/b19-17+/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=97.7884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.954 g/mol  logS: -4.41946  SlogP: 4.48374  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.147861  Sterimol/B1: 2.05886  Sterimol/B2: 5.27835  Sterimol/B3: 6.12428
  Sterimol/B4: 7.08591  Sterimol/L: 17.6841 
 
 Surface and Volume Properties
  Accessible surface: 686.905  Positive charged surface: 398.157  Negative charged surface: 288.748  Volume: 404.375
  Hydrophobic surface: 557.443  Hydrophilic surface: 129.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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MMs01774147
IBS-ZINC01775727