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ENAMINE-ZINC03308340

 MMsINC code: MMs01362462
Type: Neutral
Formula: C16H21N3S
SMILES:   S=C1NN=C(N1C1CCCCC1C)c1cc(ccc1)C
InChI:   InChI=1/C16H21N3S/c1-11-6-5-8-13(10-11)15-17-18-16(20)19(15)14-9-4-3-7-12(14)2/h5-6,8,10,12,14H,3-4,7,9H2,1-2H3,(H,18,20)/t12-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=602.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.431 g/mol  logS: -5.2093  SlogP: 3.42542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161698  Sterimol/B1: 3.74245  Sterimol/B2: 4.01741  Sterimol/B3: 4.36881
  Sterimol/B4: 5.23947  Sterimol/L: 14.1303 
 
 Surface and Volume Properties
  Accessible surface: 483.592  Positive charged surface: 306.097  Negative charged surface: 177.496  Volume: 277.625
  Hydrophobic surface: 372.797  Hydrophilic surface: 110.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.