MMsINC Database Search


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MMsINC code: MMs01688139

Type: Neutral
Formula: C₁₉H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C19H18N2O3S/c1-21(2)25(23,24)16-10-5-9-15(13-16)19(22)20-18-12-6-8-14-7-3-4-11-17(14)18/h3-13H,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2342 kcal/mol

Physical Properties
Molecular Weight: 354.43 g/mol	logS: -5.14631	SlogP: 3.3424	Reactive groups: 0

Topological Properties
Globularity: 0.025078	Sterimol/B1: 3.05195	Sterimol/B2: 3.2481	Sterimol/B3: 4.23358
Sterimol/B4: 7.07571	Sterimol/L: 17.748

Surface and Volume Properties
Accessible surface: 591.429	Positive charged surface: 334.647	Negative charged surface: 244.779	Volume: 325.25
Hydrophobic surface: 502.891	Hydrophilic surface: 88.538

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.