MMsINC Database Search


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MMsINC code: MMs02010195

Type: Neutral
Formula: C₂₅H₂₄N₂O₂S

SMILES:

S(CC(=O)Nc1ccc(OC)cc1)c1c2c(n(c1)Cc1cc(ccc1)C)cccc2

InChI:

InChI=1/C25H24N2O2S/c1-18-6-5-7-19(14-18)15-27-16-24(22-8-3-4-9-23(22)27)30-17-25(28)26-20-10-12-21(29-2)13-11-20/h3-14,16H,15,17H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.034 kcal/mol

Physical Properties
Molecular Weight: 416.545 g/mol	logS: -6.87882	SlogP: 6.00382	Reactive groups: 0

Topological Properties
Globularity: 0.0328775	Sterimol/B1: 2.46369	Sterimol/B2: 3.98379	Sterimol/B3: 5.40111
Sterimol/B4: 8.33595	Sterimol/L: 21.9857

Surface and Volume Properties
Accessible surface: 731.526	Positive charged surface: 446.074	Negative charged surface: 279.563	Volume: 410.75
Hydrophobic surface: 628.351	Hydrophilic surface: 103.175

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.