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ASINEX-ZINC04848553

 MMsINC code: MMs00378937
Type: Neutral
Formula: C20H22N4O2S2
SMILES:   s1cccc1C(=O)N1CCN(CC1)CC=1NC(=O)c2c3CCCCc3sc2N=1
InChI:   InChI=1/C20H22N4O2S2/c25-18-17-13-4-1-2-5-14(13)28-19(17)22-16(21-18)12-23-7-9-24(10-8-23)20(26)15-6-3-11-27-15/h3,6,11H,1-2,4-5,7-10,12H2,(H,21,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.554 g/mol  logS: -4.93315  SlogP: 2.91974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531345  Sterimol/B1: 2.23103  Sterimol/B2: 3.22867  Sterimol/B3: 5.14927
  Sterimol/B4: 8.20793  Sterimol/L: 17.5048 
 
 Surface and Volume Properties
  Accessible surface: 646.305  Positive charged surface: 419.863  Negative charged surface: 226.442  Volume: 370
  Hydrophobic surface: 538.083  Hydrophilic surface: 108.222
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00378938
ASINEX-ZINC04848553