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PUBCHEM-ZINC04780741

 MMsINC code: MMs03170525
Type: Neutral
Formula: C18H30N4O3S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)CC(C)(C)C)CCN1CCOCC1)C
InChI:   InChI=1/C18H30N4O3S/c1-14-13-26-17(19-14)20-15(23)12-22(16(24)11-18(2,3)4)6-5-21-7-9-25-10-8-21/h13H,5-12H2,1-4H3,(H,19,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.529 g/mol  logS: -3.38247  SlogP: 1.98702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789809  Sterimol/B1: 2.56723  Sterimol/B2: 2.88554  Sterimol/B3: 4.06707
  Sterimol/B4: 10.8134  Sterimol/L: 17.8837 
 
 Surface and Volume Properties
  Accessible surface: 680.064  Positive charged surface: 496.745  Negative charged surface: 183.319  Volume: 371.875
  Hydrophobic surface: 538.286  Hydrophilic surface: 141.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03170526
PUBCHEM-ZINC04780741