MMsINC Database Search


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MMsINC code: MMs01603662

Type: Neutral
Formula: C₁₆H₁₆N₂O₂S₂

SMILES:

s1c2cc(NS(=O)(=O)c3ccc(cc3)CC)ccc2nc1C

InChI:

InChI=1/C16H16N2O2S2/c1-3-12-4-7-14(8-5-12)22(19,20)18-13-6-9-15-16(10-13)21-11(2)17-15/h4-10,18H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4478 kcal/mol

Physical Properties
Molecular Weight: 332.448 g/mol	logS: -4.71326	SlogP: 3.96789	Reactive groups: 0

Topological Properties
Globularity: 0.104777	Sterimol/B1: 2.90205	Sterimol/B2: 3.53252	Sterimol/B3: 4.42614
Sterimol/B4: 7.93211	Sterimol/L: 15.3199

Surface and Volume Properties
Accessible surface: 560.623	Positive charged surface: 297.979	Negative charged surface: 262.644	Volume: 297.875
Hydrophobic surface: 436.332	Hydrophilic surface: 124.291

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.