MMsINC Database Search


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MMsINC code: MMs00590346

Type: Neutral
Formula: C₁₉H₁₅NO₃S

SMILES:

s1cccc1C(Oc1ccc(cc1)C(=O)Nc1ccc(cc1)C)=O

InChI:

InChI=1/C19H15NO3S/c1-13-4-8-15(9-5-13)20-18(21)14-6-10-16(11-7-14)23-19(22)17-3-2-12-24-17/h2-12H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6089 kcal/mol

Physical Properties
Molecular Weight: 337.399 g/mol	logS: -5.74952	SlogP: 4.52802	Reactive groups: 0

Topological Properties
Globularity: 0.0188059	Sterimol/B1: 3.3913	Sterimol/B2: 3.86967	Sterimol/B3: 3.92032
Sterimol/B4: 3.99838	Sterimol/L: 20.9195

Surface and Volume Properties
Accessible surface: 602.487	Positive charged surface: 295.876	Negative charged surface: 306.611	Volume: 313.5
Hydrophobic surface: 530.335	Hydrophilic surface: 72.152

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.