MMsINC Database Search


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MMsINC code: MMs01035617

Type: Neutral
Formula: C₂₀H₁₇NO₃S

SMILES:

s1c(cc(NC(=O)c2ccc(cc2)C)c1C(OC)=O)-c1ccccc1

InChI:

InChI=1/C20H17NO3S/c1-13-8-10-15(11-9-13)19(22)21-16-12-17(14-6-4-3-5-7-14)25-18(16)20(23)24-2/h3-12H,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2274 kcal/mol

Physical Properties
Molecular Weight: 351.426 g/mol	logS: -6.41237	SlogP: 4.76242	Reactive groups: 0

Topological Properties
Globularity: 0.00471867	Sterimol/B1: 2.44116	Sterimol/B2: 2.52362	Sterimol/B3: 4.13098
Sterimol/B4: 9.42756	Sterimol/L: 17.7872

Surface and Volume Properties
Accessible surface: 623.122	Positive charged surface: 346.401	Negative charged surface: 276.722	Volume: 331
Hydrophobic surface: 560.968	Hydrophilic surface: 62.154

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.