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COMGENEX-ZINC05100522

 MMsINC code: MMs01175686
Type: Neutral
Formula: C18H24N4O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)CCC)C(CC)C)-c1ccccc1
InChI:   InChI=1/C18H24N4O2S/c1-4-9-14(23)19-15(12(3)5-2)16(24)20-18-22-21-17(25-18)13-10-7-6-8-11-13/h6-8,10-12,15H,4-5,9H2,1-3H3,(H,19,23)(H,20,22,24)/t12-,15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.482 g/mol  logS: -6.35373  SlogP: 3.4746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457731  Sterimol/B1: 2.51455  Sterimol/B2: 3.34561  Sterimol/B3: 4.50588
  Sterimol/B4: 7.12576  Sterimol/L: 20.9262 
 
 Surface and Volume Properties
  Accessible surface: 633.872  Positive charged surface: 380.312  Negative charged surface: 253.56  Volume: 348
  Hydrophobic surface: 470.167  Hydrophilic surface: 163.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.