MMsINC Database Search


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MMsINC code: MMs02058867

Type: Neutral
Formula: C₁₄H₁₅NO₃S₃

SMILES:

s1cccc1C(S(=O)(=O)c1sccc1)CNC(=O)C1CC1

InChI:

InChI=1/C14H15NO3S3/c16-14(10-5-6-10)15-9-12(11-3-1-7-19-11)21(17,18)13-4-2-8-20-13/h1-4,7-8,10,12H,5-6,9H2,(H,15,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4068 kcal/mol

Physical Properties
Molecular Weight: 341.476 g/mol	logS: -3.54658	SlogP: 2.9463	Reactive groups: 0

Topological Properties
Globularity: 0.0728359	Sterimol/B1: 2.41116	Sterimol/B2: 3.01556	Sterimol/B3: 4.32441
Sterimol/B4: 7.65315	Sterimol/L: 15.0455

Surface and Volume Properties
Accessible surface: 543.513	Positive charged surface: 262.882	Negative charged surface: 280.632	Volume: 294.75
Hydrophobic surface: 418.049	Hydrophilic surface: 125.464

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.