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PUBCHEM-ZINC06603665

 MMsINC code: MMs03817141
Type: Neutral
Formula: C18H29N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(CC)C)C(=O)CCC1CCCC1)C
InChI:   InChI=1/C18H29N3O2S/c1-4-14(3)21(17(23)10-9-15-7-5-6-8-15)11-16(22)20-18-19-13(2)12-24-18/h12,14-15H,4-11H2,1-3H3,(H,19,20,22)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=60.911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.515 g/mol  logS: -4.97769  SlogP: 3.98752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568622  Sterimol/B1: 2.52689  Sterimol/B2: 2.74562  Sterimol/B3: 5.05405
  Sterimol/B4: 8.42321  Sterimol/L: 18.9345 
 
 Surface and Volume Properties
  Accessible surface: 647.097  Positive charged surface: 446.713  Negative charged surface: 200.384  Volume: 354.125
  Hydrophobic surface: 525.282  Hydrophilic surface: 121.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.