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ASINEX-ZINC04848374

 MMsINC code: MMs00378758
Type: Neutral
Formula: C17H28N4O4S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(CC(=O)NC(CC)(C)C)CCOC
InChI:   InChI=1/C17H28N4O4S/c1-5-17(2,3)20-14(23)12-21(9-10-25-4)15(24)7-6-13(22)19-16-18-8-11-26-16/h8,11H,5-7,9-10,12H2,1-4H3,(H,20,23)(H,18,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.501 g/mol  logS: -2.38737  SlogP: 1.6416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486618  Sterimol/B1: 3.17311  Sterimol/B2: 3.45341  Sterimol/B3: 3.47247
  Sterimol/B4: 7.99198  Sterimol/L: 20.3063 
 
 Surface and Volume Properties
  Accessible surface: 675.166  Positive charged surface: 496.245  Negative charged surface: 178.922  Volume: 368
  Hydrophobic surface: 499.531  Hydrophilic surface: 175.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.