MMsINC Database Search


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MMsINC code: MMs02602289

Type: Neutral
Formula: C₁₇H₁₇NO₃S

SMILES:

S(Cc1cc(ccc1)C(O)=O)CC(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C17H17NO3S/c1-12-4-2-7-15(8-12)18-16(19)11-22-10-13-5-3-6-14(9-13)17(20)21/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.636 kcal/mol

Physical Properties
Molecular Weight: 315.393 g/mol	logS: -4.79007	SlogP: 3.83152	Reactive groups: 0

Topological Properties
Globularity: 0.0352889	Sterimol/B1: 3.36482	Sterimol/B2: 3.56814	Sterimol/B3: 3.66052
Sterimol/B4: 5.18575	Sterimol/L: 19.1011

Surface and Volume Properties
Accessible surface: 586.439	Positive charged surface: 345.524	Negative charged surface: 240.915	Volume: 299.375
Hydrophobic surface: 411.719	Hydrophilic surface: 174.72

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02602290
OTAVA-ZINC05555761