MMsINC Database Search


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MMsINC code: MMs01627116

Type: Neutral
Formula: C₁₉H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(NC(=O)c2cc3c(cc2)cccc3)cc1

InChI:

InChI=1/C19H18N2O3S/c1-21(2)25(23,24)18-11-9-17(10-12-18)20-19(22)16-8-7-14-5-3-4-6-15(14)13-16/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)=76.5828 kcal/mol

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

Topological Properties
Globularity: 0.0297229	Sterimol/B1: 2.3608	Sterimol/B2: 3.65991	Sterimol/B3: 4.14883
Sterimol/B4: 6.16472	Sterimol/L: 19.1728

Surface and Volume Properties
Accessible surface: 594.997	Positive charged surface: 345.325	Negative charged surface: 240.08	Volume: 326.375
Hydrophobic surface: 502.26	Hydrophilic surface: 92.737

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.