MMsINC Database Search


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MMsINC code: MMs01027131

Type: Neutral
Formula: C₂₅H₂₄N₂O₂S

SMILES:

S(c1c2c([nH]c1C(=O)NCc1ccc(OCC)cc1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C25H24N2O2S/c1-3-29-19-12-10-18(11-13-19)16-26-25(28)23-24(21-6-4-5-7-22(21)27-23)30-20-14-8-17(2)9-15-20/h4-15,27H,3,16H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0304 kcal/mol

Physical Properties
Molecular Weight: 416.545 g/mol	logS: -7.4385	SlogP: 6.22262	Reactive groups: 0

Topological Properties
Globularity: 0.0689125	Sterimol/B1: 3.2246	Sterimol/B2: 5.40633	Sterimol/B3: 5.98168
Sterimol/B4: 7.1262	Sterimol/L: 19.6682

Surface and Volume Properties
Accessible surface: 737.161	Positive charged surface: 436.69	Negative charged surface: 297.754	Volume: 406.625
Hydrophobic surface: 651.279	Hydrophilic surface: 85.882

Pharmacophoric Properties
Hydrogen bond donors: 2	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.