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COMGENEX-ZINC04586925

 MMsINC code: MMs01149281
Type: Neutral
Formula: C17H29N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C(CC)CC)CCCCCC
InChI:   InChI=1/C17H29N3O2S/c1-4-7-8-9-11-20(16(22)14(5-2)6-3)13-15(21)19-17-18-10-12-23-17/h10,12,14H,4-9,11,13H2,1-3H3,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=49.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.504 g/mol  logS: -4.6409  SlogP: 3.9267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106575  Sterimol/B1: 3.94078  Sterimol/B2: 4.25794  Sterimol/B3: 4.3463
  Sterimol/B4: 6.65862  Sterimol/L: 17.9467 
 
 Surface and Volume Properties
  Accessible surface: 633.074  Positive charged surface: 451.143  Negative charged surface: 181.932  Volume: 346.75
  Hydrophobic surface: 492.259  Hydrophilic surface: 140.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.