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PUBCHEM-ZINC06869270

 MMsINC code: MMs03883438
Type: Neutral
Formula: C16H17N3OS
SMILES:   s1c(ccc1C(=O)NC)-c1nc2c(n1CCC)cccc2
InChI:   InChI=1/C16H17N3OS/c1-3-10-19-12-7-5-4-6-11(12)18-15(19)13-8-9-14(21-13)16(20)17-2/h4-9H,3,10H2,1-2H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=41.0913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.398 g/mol  logS: -4.83483  SlogP: 3.8008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371598  Sterimol/B1: 2.11997  Sterimol/B2: 2.45251  Sterimol/B3: 3.45945
  Sterimol/B4: 8.19734  Sterimol/L: 16.2482 
 
 Surface and Volume Properties
  Accessible surface: 536.129  Positive charged surface: 340.697  Negative charged surface: 195.432  Volume: 288.875
  Hydrophobic surface: 439.924  Hydrophilic surface: 96.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.