MMsINC Database Search


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MMsINC code: MMs01642501

Type: Neutral
Formula: C₂₄H₂₀N₂O₂S

SMILES:

S=C1NC(C(C(=O)c2ccccc2)=C(N1)C)c1cc(Oc2ccccc2)ccc1

InChI:

InChI=1/C24H20N2O2S/c1-16-21(23(27)17-9-4-2-5-10-17)22(26-24(29)25-16)18-11-8-14-20(15-18)28-19-12-6-3-7-13-19/h2-15,22H,1H3,(H2,25,26,29)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4334 kcal/mol

Physical Properties
Molecular Weight: 400.502 g/mol	logS: -7.20799	SlogP: 5.2501	Reactive groups: 1

Topological Properties
Globularity: 0.123276	Sterimol/B1: 2.16959	Sterimol/B2: 5.91206	Sterimol/B3: 6.0643
Sterimol/B4: 7.66765	Sterimol/L: 15.7294

Surface and Volume Properties
Accessible surface: 662.21	Positive charged surface: 338.336	Negative charged surface: 323.875	Volume: 383.875
Hydrophobic surface: 529.554	Hydrophilic surface: 132.656

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.