MMsINC Database Search


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MMsINC code: MMs01658682

Type: Neutral
Formula: C₁₉H₁₉N₃O₄S

SMILES:

S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(=O)N(Cc1cccnc1)C

InChI:

InChI=1/C19H19N3O4S/c1-22(14-15-4-2-10-20-12-15)19(23)16-6-8-18(9-7-16)27(24,25)21-13-17-5-3-11-26-17/h2-12,21H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.86 kcal/mol

Physical Properties
Molecular Weight: 385.444 g/mol	logS: -3.29223	SlogP: 2.9581	Reactive groups: 0

Topological Properties
Globularity: 0.0647771	Sterimol/B1: 2.61115	Sterimol/B2: 3.61548	Sterimol/B3: 5.20923
Sterimol/B4: 6.55399	Sterimol/L: 20.0362

Surface and Volume Properties
Accessible surface: 636.625	Positive charged surface: 371.171	Negative charged surface: 265.453	Volume: 347.75
Hydrophobic surface: 486.065	Hydrophilic surface: 150.56

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.