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ENAMINE-ZINC03546788

 MMsINC code: MMs01501196
Type: Neutral
Formula: C16H17N3OS
SMILES:   s1c2CCCCc2cc1C(=O)NNC(=C)c1ccncc1
InChI:   InChI=1/C16H17N3OS/c1-11(12-6-8-17-9-7-12)18-19-16(20)15-10-13-4-2-3-5-14(13)21-15/h6-10,18H,1-5H2,(H,19,20)

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Potential Energy
Epot(MMFF94)=74.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.398 g/mol  logS: -3.19532  SlogP: 2.92714  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00895157  Sterimol/B1: 2.22234  Sterimol/B2: 2.91753  Sterimol/B3: 2.98647
  Sterimol/B4: 5.9722  Sterimol/L: 17.9875 
 
 Surface and Volume Properties
  Accessible surface: 544.841  Positive charged surface: 348.205  Negative charged surface: 196.636  Volume: 286.375
  Hydrophobic surface: 439.689  Hydrophilic surface: 105.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.