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IBS-ZINC02309577

 MMsINC code: MMs01829130
Type: Neutral
Formula: C20H24N4O2S
SMILES:   S1\C(=C\c2ccc(OC(C)C)cc2)\C(=O)N=C1N1CCN(CC1)CCC#N
InChI:   InChI=1/C20H24N4O2S/c1-15(2)26-17-6-4-16(5-7-17)14-18-19(25)22-20(27-18)24-12-10-23(11-13-24)9-3-8-21/h4-7,14-15H,3,9-13H2,1-2H3/b18-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.504 g/mol  logS: -4.09026  SlogP: 2.97538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290305  Sterimol/B1: 2.332  Sterimol/B2: 3.48209  Sterimol/B3: 4.6572
  Sterimol/B4: 5.57574  Sterimol/L: 22.7642 
 
 Surface and Volume Properties
  Accessible surface: 681.413  Positive charged surface: 462.374  Negative charged surface: 219.039  Volume: 374
  Hydrophobic surface: 450.661  Hydrophilic surface: 230.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs01829131
IBS-ZINC02309577