MMsINC Database Search


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MMsINC code: MMs02612139

Type: Neutral
Formula: C₁₄H₁₅NO₃S₂

SMILES:

s1cccc1C(=O)NC(C)c1ccc(S(=O)(=O)C)cc1

InChI:

InChI=1/C14H15NO3S2/c1-10(15-14(16)13-4-3-9-19-13)11-5-7-12(8-6-11)20(2,17)18/h3-10H,1-2H3,(H,15,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8823 kcal/mol

Physical Properties
Molecular Weight: 309.41 g/mol	logS: -3.57348	SlogP: 2.7381	Reactive groups: 0

Topological Properties
Globularity: 0.0711726	Sterimol/B1: 2.28265	Sterimol/B2: 2.57895	Sterimol/B3: 4.18301
Sterimol/B4: 7.57715	Sterimol/L: 15.9032

Surface and Volume Properties
Accessible surface: 534.949	Positive charged surface: 243.425	Negative charged surface: 291.524	Volume: 272.25
Hydrophobic surface: 413.316	Hydrophilic surface: 121.633

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.