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PUBCHEM-ZINC05910009

MMsINC code: MMs03440658

Type: Neutral
Formula: C16H17N3OS
SMILES:   s1cccc1C1=NN2C(C1)c1c(OC2CNC)cccc1
InChI:   InChI=1/C16H17N3OS/c1-17-10-16-19-13(11-5-2-3-6-14(11)20-16)9-12(18-19)15-7-4-8-21-15/h2-8,13,16-17H,9-10H2,1H3/t13-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=102.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.398 g/mol  logS: -3.00965  SlogP: 2.9326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133395  Sterimol/B1: 2.28912  Sterimol/B2: 2.30495  Sterimol/B3: 5.38083
  Sterimol/B4: 7.84245  Sterimol/L: 14.0726 
 
 Surface and Volume Properties
  Accessible surface: 522.595  Positive charged surface: 333.213  Negative charged surface: 189.383  Volume: 285.5
  Hydrophobic surface: 488.226  Hydrophilic surface: 34.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03440659
PUBCHEM-ZINC05910009