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IBS-ZINC01775727

 MMsINC code: MMs01774147
Type: Neutral
Formula: C22H21ClN4O3S
SMILES:   Clc1ccc(cc1)C1N(CCCn2ccnc2)C(=O)C(O)=C1C(=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/h4-8,11-12,18,29H,3,9-10H2,1-2H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=67.9147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.954 g/mol  logS: -4.41946  SlogP: 4.64034  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.145042  Sterimol/B1: 3.12598  Sterimol/B2: 5.29848  Sterimol/B3: 6.49925
  Sterimol/B4: 6.64689  Sterimol/L: 17.6168 
 
 Surface and Volume Properties
  Accessible surface: 698.212  Positive charged surface: 413.645  Negative charged surface: 284.567  Volume: 407.625
  Hydrophobic surface: 554.631  Hydrophilic surface: 143.581
 
 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: 0
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Ions/Tautomers related molecules


MMs01774148
IBS-ZINC01775727


MMs01774150
IBS-ZINC01775727


MMs01774149
IBS-ZINC01775727