MMsINC Database Search


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MMsINC code: MMs01004411

Type: Neutral
Formula: C₁₆H₁₆N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1C)C)c1cc2CC(=O)Nc2cc1

InChI:

InChI=1/C16H16N2O3S/c1-10-3-5-14(11(2)7-10)18-22(20,21)13-4-6-15-12(8-13)9-16(19)17-15/h3-8,18H,9H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4399 kcal/mol

Physical Properties
Molecular Weight: 316.381 g/mol	logS: -4.06707	SlogP: 2.59881	Reactive groups: 0

Topological Properties
Globularity: 0.22135	Sterimol/B1: 2.26798	Sterimol/B2: 3.59135	Sterimol/B3: 4.96038
Sterimol/B4: 8.2609	Sterimol/L: 12.5827

Surface and Volume Properties
Accessible surface: 518.674	Positive charged surface: 296.319	Negative charged surface: 222.355	Volume: 282
Hydrophobic surface: 361.608	Hydrophilic surface: 157.066

Pharmacophoric Properties
Hydrogen bond donors: 2	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.