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CHEMSTAR-ZINC00268138

 MMsINC code: MMs01074264
Type: Neutral
Formula: C18H21N3OS
SMILES:   s1c(C)c(C)c(C#N)c1\N=C\c1ccc(N(CC)CC)cc1O
InChI:   InChI=1/C18H21N3OS/c1-5-21(6-2)15-8-7-14(17(22)9-15)11-20-18-16(10-19)12(3)13(4)23-18/h7-9,11,22H,5-6H2,1-4H3/b20-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.452 g/mol  logS: -4.3193  SlogP: 4.53902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247303  Sterimol/B1: 2.14282  Sterimol/B2: 2.46955  Sterimol/B3: 4.32878
  Sterimol/B4: 7.02049  Sterimol/L: 17.0526 
 
 Surface and Volume Properties
  Accessible surface: 603.719  Positive charged surface: 377.256  Negative charged surface: 226.463  Volume: 328.125
  Hydrophobic surface: 435.741  Hydrophilic surface: 167.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.