MMsINC Database Search


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MMsINC code: MMs00082367

Type: Neutral
Formula: C₁₄H₁₃NO₃S

SMILES:

s1cccc1C(=O)Nc1cc(ccc1)C(OCC)=O

InChI:

InChI=1/C14H13NO3S/c1-2-18-14(17)10-5-3-6-11(9-10)15-13(16)12-7-4-8-19-12/h3-9H,2H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7603 kcal/mol

Physical Properties
Molecular Weight: 275.328 g/mol	logS: -3.87048	SlogP: 3.1771	Reactive groups: 0

Topological Properties
Globularity: 0.0147255	Sterimol/B1: 2.64269	Sterimol/B2: 2.89275	Sterimol/B3: 2.91931
Sterimol/B4: 6.35806	Sterimol/L: 17.2753

Surface and Volume Properties
Accessible surface: 517.422	Positive charged surface: 277.787	Negative charged surface: 239.634	Volume: 253.75
Hydrophobic surface: 412.963	Hydrophilic surface: 104.459

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.