MMsINC Database Search


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MMsINC code: MMs01407847

Type: Neutral
Formula: C₁₆H₁₇NO₃S₂

SMILES:

S(CC(=O)NC1CCS(=O)(=O)C1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C16H17NO3S2/c18-16(17-14-7-8-22(19,20)11-14)10-21-15-6-5-12-3-1-2-4-13(12)9-15/h1-6,9,14H,7-8,10-11H2,(H,17,18)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4866 kcal/mol

Physical Properties
Molecular Weight: 335.448 g/mol	logS: -4.91851	SlogP: 2.2352	Reactive groups: 0

Topological Properties
Globularity: 0.0239625	Sterimol/B1: 3.37272	Sterimol/B2: 3.57047	Sterimol/B3: 3.64056
Sterimol/B4: 4.58647	Sterimol/L: 18.6343

Surface and Volume Properties
Accessible surface: 575.59	Positive charged surface: 295.258	Negative charged surface: 269.261	Volume: 298.5
Hydrophobic surface: 422.903	Hydrophilic surface: 152.687

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.