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IBS-ZINC01775713

 MMsINC code: MMs01774145
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-/m1/s1

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Potential Energy
Epot(MMFF94)=89.4216 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: 0.0931749  Sterimol/B1: 3.83644  Sterimol/B2: 4.41351  Sterimol/B3: 7.02589
  Sterimol/B4: 7.0875  Sterimol/L: 17.999 
 
 Surface and Volume Properties
  Accessible surface: 706.471  Positive charged surface: 400.211  Negative charged surface: 306.26  Volume: 408.125
  Hydrophobic surface: 573.727  Hydrophilic surface: 132.744
 
 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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Parent related molecule:


MMs01774142
IBS-ZINC01775713