MMsINC Database Search


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MMsINC code: MMs02877081

Type: Neutral
Formula: C₁₅H₁₃NO₃S

SMILES:

S(Oc1c2c([nH]cc2)ccc1)(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C15H13NO3S/c1-11-5-7-12(8-6-11)20(17,18)19-15-4-2-3-14-13(15)9-10-16-14/h2-10,16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8153 kcal/mol

Physical Properties
Molecular Weight: 287.339 g/mol	logS: -4.24603	SlogP: 3.24402	Reactive groups: 0

Topological Properties
Globularity: 0.118897	Sterimol/B1: 2.87835	Sterimol/B2: 3.77329	Sterimol/B3: 3.89561
Sterimol/B4: 6.68614	Sterimol/L: 12.9725

Surface and Volume Properties
Accessible surface: 456.811	Positive charged surface: 238.789	Negative charged surface: 215.224	Volume: 252.625
Hydrophobic surface: 343.888	Hydrophilic surface: 112.923

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.