MMsINC Database Search


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MMsINC code: MMs01136617

Type: Neutral
Formula: C₂₄H₂₂N₂O₂S

SMILES:

S(Cc1cc(ccc1)C(=O)Nc1cc(C)c(cc1)C)c1oc2c(n1)c(ccc2)C

InChI:

InChI=1/C24H22N2O2S/c1-15-10-11-20(12-17(15)3)25-23(27)19-8-5-7-18(13-19)14-29-24-26-22-16(2)6-4-9-21(22)28-24/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)=95.3877 kcal/mol

Physical Properties
Molecular Weight: 402.518 g/mol	logS: -8.48423	SlogP: 6.56406	Reactive groups: 0

Topological Properties
Globularity: 0.0418469	Sterimol/B1: 2.13061	Sterimol/B2: 3.81128	Sterimol/B3: 6.6268
Sterimol/B4: 7.47972	Sterimol/L: 21.7733

Surface and Volume Properties
Accessible surface: 712.217	Positive charged surface: 408.7	Negative charged surface: 303.518	Volume: 393
Hydrophobic surface: 599.035	Hydrophilic surface: 113.182

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.