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MMsINC code: MMs01430255

Type: Neutral
Formula: C₁₉H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)C(NC(=O)c1cc2c(cc1)cccc2)C

InChI:

InChI=1/C19H18N2O3S/c1-13(14-8-10-18(11-9-14)25(20,23)24)21-19(22)17-7-6-15-4-2-3-5-16(15)12-17/h2-13H,1H3,(H,21,22)(H2,20,23,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1662 kcal/mol

Physical Properties
Molecular Weight: 354.43 g/mol	logS: -5.73061	SlogP: 3.0737	Reactive groups: 0

Topological Properties
Globularity: 0.0467784	Sterimol/B1: 2.13422	Sterimol/B2: 2.41349	Sterimol/B3: 4.35835
Sterimol/B4: 7.48271	Sterimol/L: 18.5489

Surface and Volume Properties
Accessible surface: 610.065	Positive charged surface: 304.097	Negative charged surface: 294.108	Volume: 322.375
Hydrophobic surface: 424.483	Hydrophilic surface: 185.582

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01430256
ENAMINE-ZINC03418167