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MMsINC code: MMs01633791

Type: Neutral
Formula: C₁₉H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)C(Nc2cc3c(cc2)cccc3)C)cc1

InChI:

InChI=1/C19H19N3O3S/c1-13(21-17-7-6-14-4-2-3-5-15(14)12-17)19(23)22-16-8-10-18(11-9-16)26(20,24)25/h2-13,21H,1H3,(H,22,23)(H2,20,24,25)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3033 kcal/mol

Physical Properties
Molecular Weight: 369.445 g/mol	logS: -5.60947	SlogP: 2.9263	Reactive groups: 0

Topological Properties
Globularity: 0.0359901	Sterimol/B1: 2.21279	Sterimol/B2: 2.53388	Sterimol/B3: 4.45733
Sterimol/B4: 6.70199	Sterimol/L: 20.1003

Surface and Volume Properties
Accessible surface: 620.635	Positive charged surface: 330.878	Negative charged surface: 280.557	Volume: 337.5
Hydrophobic surface: 421.979	Hydrophilic surface: 198.656

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01633792
ENAMINE-ZINC05689615