MMsINC Database Search


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MMsINC code: MMs01526818

Type: Neutral
Formula: C₁₅H₁₃NO₄S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C15H13NO4S/c17-15(18)12-5-3-6-13(10-12)21(19,20)16-9-8-11-4-1-2-7-14(11)16/h1-7,10H,8-9H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4282 kcal/mol

Physical Properties
Molecular Weight: 303.338 g/mol	logS: -3.27557	SlogP: 2.13617	Reactive groups: 0

Topological Properties
Globularity: 0.127442	Sterimol/B1: 2.67591	Sterimol/B2: 3.03705	Sterimol/B3: 4.853
Sterimol/B4: 6.76844	Sterimol/L: 12.6581

Surface and Volume Properties
Accessible surface: 493.948	Positive charged surface: 265.577	Negative charged surface: 228.371	Volume: 260.125
Hydrophobic surface: 345.5	Hydrophilic surface: 148.448

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01526819
ENAMINE-ZINC03884775