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ASINEX-ZINC04848330

 MMsINC code: MMs00378716
Type: Neutral
Formula: C20H26N4O3S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(CC(=O)NC(C)C)c1ccccc1CC
InChI:   InChI=1/C20H26N4O3S/c1-4-15-7-5-6-8-16(15)24(13-18(26)22-14(2)3)19(27)10-9-17(25)23-20-21-11-12-28-20/h5-8,11-12,14H,4,9-10,13H2,1-3H3,(H,22,26)(H,21,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.519 g/mol  logS: -4.2153  SlogP: 2.98197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116358  Sterimol/B1: 2.54383  Sterimol/B2: 3.59303  Sterimol/B3: 7.25974
  Sterimol/B4: 7.28987  Sterimol/L: 19.0292 
 
 Surface and Volume Properties
  Accessible surface: 693.596  Positive charged surface: 448.04  Negative charged surface: 245.556  Volume: 389
  Hydrophobic surface: 503.349  Hydrophilic surface: 190.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.