MMsINC Database Search


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MMsINC code: MMs01172564

Type: Neutral
Formula: C₂₄H₂₂N₂O₂S

SMILES:

S(Cc1cc(ccc1)C(=O)Nc1cc(C)c(cc1)C)c1oc2c(n1)cc(cc2)C

InChI:

InChI=1/C24H22N2O2S/c1-15-7-10-22-21(11-15)26-24(28-22)29-14-18-5-4-6-19(13-18)23(27)25-20-9-8-16(2)17(3)12-20/h4-13H,14H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.637 kcal/mol

Physical Properties
Molecular Weight: 402.518 g/mol	logS: -8.79768	SlogP: 6.56406	Reactive groups: 0

Topological Properties
Globularity: 0.0266415	Sterimol/B1: 3.04156	Sterimol/B2: 3.24713	Sterimol/B3: 4.70319
Sterimol/B4: 8.20579	Sterimol/L: 22.8681

Surface and Volume Properties
Accessible surface: 719.44	Positive charged surface: 406.624	Negative charged surface: 312.816	Volume: 388.625
Hydrophobic surface: 597.342	Hydrophilic surface: 122.098

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.