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COMGENEX-ZINC04459343

 MMsINC code: MMs01140435
Type: Neutral
Formula: C19H24N4O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)Cc1ccccc1)CCN1CCOCC1
InChI:   InChI=1/C19H24N4O3S/c24-17(21-19-20-6-13-27-19)15-23(8-7-22-9-11-26-12-10-22)18(25)14-16-4-2-1-3-5-16/h1-6,13H,7-12,14-15H2,(H,20,21,24)

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Potential Energy
Epot(MMFF94)=104.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.492 g/mol  logS: -3.14366  SlogP: 1.48507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128789  Sterimol/B1: 2.55532  Sterimol/B2: 3.73697  Sterimol/B3: 4.10889
  Sterimol/B4: 11.8511  Sterimol/L: 16.4766 
 
 Surface and Volume Properties
  Accessible surface: 673.131  Positive charged surface: 460.799  Negative charged surface: 212.332  Volume: 366.375
  Hydrophobic surface: 562.981  Hydrophilic surface: 110.15
 
 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


MMs01140436
COMGENEX-ZINC04459343