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ENAMINE-ZINC03308347

 MMsINC code: MMs01362466
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+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=602.882 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: 0.191857  Sterimol/B1: 1.969  Sterimol/B2: 3.17635  Sterimol/B3: 4.98981
  Sterimol/B4: 6.91906  Sterimol/L: 13.0556 
 
 Surface and Volume Properties
  Accessible surface: 486.063  Positive charged surface: 307.343  Negative charged surface: 178.72  Volume: 276.125
  Hydrophobic surface: 375.698  Hydrophilic surface: 110.365
 
 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.