MMsINC Database Search


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MMsINC code: MMs00083360

Type: Neutral
Formula: C₁₉H₂₀N₂O₂S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C19H20N2O2S/c1-21(2)18-12-6-11-17-16(18)10-7-13-19(17)24(22,23)20-14-15-8-4-3-5-9-15/h3-13,20H,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6652 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -4.79605	SlogP: 3.6507	Reactive groups: 0

Topological Properties
Globularity: 0.0960808	Sterimol/B1: 2.18109	Sterimol/B2: 3.04921	Sterimol/B3: 5.81828
Sterimol/B4: 7.11165	Sterimol/L: 16.5606

Surface and Volume Properties
Accessible surface: 579.178	Positive charged surface: 352.561	Negative charged surface: 220.217	Volume: 322.75
Hydrophobic surface: 502.416	Hydrophilic surface: 76.762

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.