MMsINC Database Search


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MMsINC code: MMs00677429

Type: Neutral
Formula: C₂₄H₁₇NO₃S

SMILES:

s1cccc1C(=O)Nc1cc(OC(=O)c2ccc(cc2)-c2ccccc2)ccc1

InChI:

InChI=1/C24H17NO3S/c26-23(22-10-5-15-29-22)25-20-8-4-9-21(16-20)28-24(27)19-13-11-18(12-14-19)17-6-2-1-3-7-17/h1-16H,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.686 kcal/mol

Physical Properties
Molecular Weight: 399.47 g/mol	logS: -7.70198	SlogP: 5.8866	Reactive groups: 0

Topological Properties
Globularity: 0.0417741	Sterimol/B1: 3.5686	Sterimol/B2: 4.12016	Sterimol/B3: 4.5595
Sterimol/B4: 7.8252	Sterimol/L: 21.4118

Surface and Volume Properties
Accessible surface: 693.218	Positive charged surface: 313.737	Negative charged surface: 368.41	Volume: 375
Hydrophobic surface: 621.656	Hydrophilic surface: 71.562

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.