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PUBCHEM-ZINC06273241

 MMsINC code: MMs03652049
Type: Neutral
Formula: C18H29N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CCCCCC)C1CCCCC1
InChI:   InChI=1/C18H29N3O2S/c1-2-3-4-8-11-17(23)21(15-9-6-5-7-10-15)14-16(22)20-18-19-12-13-24-18/h12-13,15H,2-11,14H2,1H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=51.4234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.515 g/mol  logS: -4.86607  SlogP: 4.2133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100371  Sterimol/B1: 3.32927  Sterimol/B2: 4.38408  Sterimol/B3: 5.27534
  Sterimol/B4: 9.60907  Sterimol/L: 16.0427 
 
 Surface and Volume Properties
  Accessible surface: 655.074  Positive charged surface: 487.716  Negative charged surface: 167.359  Volume: 354.625
  Hydrophobic surface: 555.251  Hydrophilic surface: 99.823
 
 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.