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ENAMINE-ZINC03226964

 MMsINC code: MMs01316705
Type: Neutral
Formula: C23H23ClN4OS2
SMILES:   Clc1cc2nc(sc2cc1)Sc1nc2c(cccc2)c(c1)C(=O)NCCN(CC)CC
InChI:   InChI=1/C23H23ClN4OS2/c1-3-28(4-2)12-11-25-22(29)17-14-21(26-18-8-6-5-7-16(17)18)31-23-27-19-13-15(24)9-10-20(19)30-23/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,25,29)

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Potential Energy
Epot(MMFF94)=110.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.049 g/mol  logS: -7.84952  SlogP: 5.7207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254313  Sterimol/B1: 2.449  Sterimol/B2: 5.11555  Sterimol/B3: 5.68986
  Sterimol/B4: 6.69812  Sterimol/L: 22.3618 
 
 Surface and Volume Properties
  Accessible surface: 750.561  Positive charged surface: 409.137  Negative charged surface: 335.938  Volume: 427.125
  Hydrophobic surface: 619.92  Hydrophilic surface: 130.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs01316706
ENAMINE-ZINC03226964