MMsINC Database Search


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MMsINC code: MMs02558874

Type: Neutral
Formula: C₁₉H₁₆N₂O₄S

SMILES:

S(=O)(=O)(N(C(=O)c1cccnc1)c1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C19H16N2O4S/c1-25-17-11-9-16(10-12-17)21(19(22)15-6-5-13-20-14-15)26(23,24)18-7-3-2-4-8-18/h2-14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.614 kcal/mol

Physical Properties
Molecular Weight: 368.413 g/mol	logS: -4.08807	SlogP: 3.1259	Reactive groups: 0

Topological Properties
Globularity: 0.143628	Sterimol/B1: 2.13428	Sterimol/B2: 3.04818	Sterimol/B3: 4.86055
Sterimol/B4: 10.7967	Sterimol/L: 12.7182

Surface and Volume Properties
Accessible surface: 561.25	Positive charged surface: 328.464	Negative charged surface: 232.787	Volume: 324
Hydrophobic surface: 465.428	Hydrophilic surface: 95.822

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.