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COMGENEX-ZINC06802080

 MMsINC code: MMs01211505
Type: Neutral
Formula: C18H24N4O3S
SMILES:   S(Cc1oc(cc1)C(=O)NCC)c1nc(cc(n1)N1CCOCC1)CC
InChI:   InChI=1/C18H24N4O3S/c1-3-13-11-16(22-7-9-24-10-8-22)21-18(20-13)26-12-14-5-6-15(25-14)17(23)19-4-2/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,19,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.481 g/mol  logS: -5.10192  SlogP: 2.77697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874895  Sterimol/B1: 2.5668  Sterimol/B2: 3.08267  Sterimol/B3: 6.46601
  Sterimol/B4: 9.68642  Sterimol/L: 19.2871 
 
 Surface and Volume Properties
  Accessible surface: 682.741  Positive charged surface: 491.457  Negative charged surface: 191.284  Volume: 356.75
  Hydrophobic surface: 494.114  Hydrophilic surface: 188.627
 
 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: no related molecules available.