MMsINC Database Search


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MMsINC code: MMs03316684

Type: Neutral
Formula: C₂₄H₁₉NO₃S

SMILES:

s1c(nc(C)c1C(O)=O)-c1ccc(cc1)COc1ccccc1-c1ccccc1

InChI:

InChI=1/C24H19NO3S/c1-16-22(24(26)27)29-23(25-16)19-13-11-17(12-14-19)15-28-21-10-6-5-9-20(21)18-7-3-2-4-8-18/h2-14H,15H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.774 kcal/mol

Physical Properties
Molecular Weight: 401.486 g/mol	logS: -7.62054	SlogP: 6.32912	Reactive groups: 0

Topological Properties
Globularity: 0.0695552	Sterimol/B1: 2.33196	Sterimol/B2: 5.35279	Sterimol/B3: 6.06701
Sterimol/B4: 6.13632	Sterimol/L: 19.3212

Surface and Volume Properties
Accessible surface: 684.823	Positive charged surface: 374.818	Negative charged surface: 305.647	Volume: 377.75
Hydrophobic surface: 574.903	Hydrophilic surface: 109.92

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03316685
PUBCHEM-ZINC05592537