MMsINC Database Search


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MMsINC code: MMs02142377

Type: Neutral
Formula: C₁₆H₁₃NO₄S

SMILES:

S(=O)(=O)(Nc1cc2OC(=O)C=C(c2cc1)C)c1ccccc1

InChI:

InChI=1/C16H13NO4S/c1-11-9-16(18)21-15-10-12(7-8-14(11)15)17-22(19,20)13-5-3-2-4-6-13/h2-10,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.402 kcal/mol

Physical Properties
Molecular Weight: 315.349 g/mol	logS: -4.76324	SlogP: 2.8097	Reactive groups: 0

Topological Properties
Globularity: 0.200508	Sterimol/B1: 2.25008	Sterimol/B2: 4.68639	Sterimol/B3: 4.69109
Sterimol/B4: 6.23578	Sterimol/L: 13.3107

Surface and Volume Properties
Accessible surface: 508.205	Positive charged surface: 251.86	Negative charged surface: 256.345	Volume: 273.625
Hydrophobic surface: 362.905	Hydrophilic surface: 145.3

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.