MMsINC Database Search


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MMsINC code: MMs00572191

Type: Neutral
Formula: C₁₅H₁₅NO₃S

SMILES:

s1cccc1C(=O)CCNc1ccccc1C(OC)=O

InChI:

InChI=1/C15H15NO3S/c1-19-15(18)11-5-2-3-6-12(11)16-9-8-13(17)14-7-4-10-20-14/h2-7,10,16H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4806 kcal/mol

Physical Properties
Molecular Weight: 289.355 g/mol	logS: -3.35091	SlogP: 3.2196	Reactive groups: 0

Topological Properties
Globularity: 0.00915763	Sterimol/B1: 1.969	Sterimol/B2: 2.34497	Sterimol/B3: 2.56649
Sterimol/B4: 8.93439	Sterimol/L: 15.7985

Surface and Volume Properties
Accessible surface: 541.502	Positive charged surface: 318.953	Negative charged surface: 222.549	Volume: 271.25
Hydrophobic surface: 469.792	Hydrophilic surface: 71.71

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.