MMsINC Database Search


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MMsINC code: MMs01027240

Type: Neutral
Formula: C₂₄H₂₂N₂O₂S

SMILES:

S(c1c2c([nH]c1C(=O)NC(C)c1ccccc1)cc(OC)cc2)c1ccccc1

InChI:

InChI=1/C24H22N2O2S/c1-16(17-9-5-3-6-10-17)25-24(27)22-23(29-19-11-7-4-8-12-19)20-14-13-18(28-2)15-21(20)26-22/h3-16,26H,1-2H3,(H,25,27)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3132 kcal/mol

Physical Properties
Molecular Weight: 402.518 g/mol	logS: -6.96458	SlogP: 5.9142	Reactive groups: 0

Topological Properties
Globularity: 0.0709747	Sterimol/B1: 3.24968	Sterimol/B2: 5.1038	Sterimol/B3: 5.93402
Sterimol/B4: 8.04159	Sterimol/L: 16.9688

Surface and Volume Properties
Accessible surface: 691.889	Positive charged surface: 399.498	Negative charged surface: 289.382	Volume: 390.875
Hydrophobic surface: 619.181	Hydrophilic surface: 72.708

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.