MMsINC Database Search


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MMsINC code: MMs01603680

Type: Neutral
Formula: C₂₁H₂₀N₂O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)\C=C\c1ncccc1)c1ccc(cc1)CC

InChI:

InChI=1/C21H20N2O2S/c1-2-17-10-13-21(14-11-17)26(24,25)23-20-8-5-6-18(16-20)9-12-19-7-3-4-15-22-19/h3-16,23H,2H2,1H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9735 kcal/mol

Physical Properties
Molecular Weight: 364.469 g/mol	logS: -5.17792	SlogP: 4.61517	Reactive groups: 0

Topological Properties
Globularity: 0.106566	Sterimol/B1: 2.53212	Sterimol/B2: 3.42281	Sterimol/B3: 4.89338
Sterimol/B4: 8.44356	Sterimol/L: 17.0417

Surface and Volume Properties
Accessible surface: 644.822	Positive charged surface: 364.571	Negative charged surface: 280.251	Volume: 353.125
Hydrophobic surface: 526.95	Hydrophilic surface: 117.872

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.