MMsINC Database Search


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MMsINC code: MMs01645494

Type: Neutral
Formula: C₂₂H₂₂N₂O₂S

SMILES:

S(c1ncccc1C(=O)NCc1ccc(OC)cc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C22H22N2O2S/c1-15-6-11-19(13-16(15)2)27-22-20(5-4-12-23-22)21(25)24-14-17-7-9-18(26-3)10-8-17/h4-13H,14H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3251 kcal/mol

Physical Properties
Molecular Weight: 378.496 g/mol	logS: -6.19551	SlogP: 5.05464	Reactive groups: 0

Topological Properties
Globularity: 0.0483464	Sterimol/B1: 3.2584	Sterimol/B2: 4.27116	Sterimol/B3: 4.57955
Sterimol/B4: 4.60515	Sterimol/L: 21.5848

Surface and Volume Properties
Accessible surface: 684.633	Positive charged surface: 447.628	Negative charged surface: 237.005	Volume: 371.25
Hydrophobic surface: 605.624	Hydrophilic surface: 79.009

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.