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COMGENEX-ZINC04561690

 MMsINC code: MMs01146463
Type: Neutral
Formula: C22H32N4O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1ccc(cc1)CCCCC)CCCN(C)C
InChI:   InChI=1/C22H32N4O2S/c1-4-5-6-8-18-9-11-19(12-10-18)21(28)26(15-7-14-25(2)3)17-20(27)24-22-23-13-16-29-22/h9-13,16H,4-8,14-15,17H2,1-3H3,(H,23,24,27)

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Potential Energy
Epot(MMFF94)=92.2118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.59 g/mol  logS: -5.52728  SlogP: 3.90837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668663  Sterimol/B1: 2.5104  Sterimol/B2: 3.6266  Sterimol/B3: 5.57672
  Sterimol/B4: 10.9768  Sterimol/L: 19.8603 
 
 Surface and Volume Properties
  Accessible surface: 765.701  Positive charged surface: 559.722  Negative charged surface: 205.979  Volume: 421.5
  Hydrophobic surface: 649.701  Hydrophilic surface: 116
 
 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


MMs01146464
COMGENEX-ZINC04561690