MMsINC Database Search


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MMsINC code: MMs03038469

Type: Neutral
Formula: C₁₉H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1cc2c([nH]c(-c3ccc(cc3C)C)c2C=O)cc1

InChI:

InChI=1/C19H20N2O3S/c1-12-5-7-15(13(2)9-12)19-17(11-22)16-10-14(6-8-18(16)20-19)25(23,24)21(3)4/h5-11,20H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7213 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -4.93747	SlogP: 3.51454	Reactive groups: 1

Topological Properties
Globularity: 0.0793887	Sterimol/B1: 3.0446	Sterimol/B2: 4.41496	Sterimol/B3: 4.66869
Sterimol/B4: 5.10161	Sterimol/L: 17.8533

Surface and Volume Properties
Accessible surface: 595.167	Positive charged surface: 371.115	Negative charged surface: 219.476	Volume: 333.125
Hydrophobic surface: 471.265	Hydrophilic surface: 123.902

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.