MMsINC Database Search


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MMsINC code: MMs02068195

Type: Neutral
Formula: C₁₉H₂₁N₃O₃S

SMILES:

S(=O)(=O)(NCCc1c2c([nH]c1)cccc2)CCNC(=O)c1ccccc1

InChI:

InChI=1/C19H21N3O3S/c23-19(15-6-2-1-3-7-15)20-12-13-26(24,25)22-11-10-16-14-21-18-9-5-4-8-17(16)18/h1-9,14,21-22H,10-13H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7983 kcal/mol

Physical Properties
Molecular Weight: 371.461 g/mol	logS: -3.45874	SlogP: 2.05977	Reactive groups: 0

Topological Properties
Globularity: 0.0709147	Sterimol/B1: 2.50327	Sterimol/B2: 4.22331	Sterimol/B3: 4.51643
Sterimol/B4: 8.06166	Sterimol/L: 19.1029

Surface and Volume Properties
Accessible surface: 662.316	Positive charged surface: 370.254	Negative charged surface: 287.125	Volume: 345.25
Hydrophobic surface: 486.68	Hydrophilic surface: 175.636

Pharmacophoric Properties
Hydrogen bond donors: 3	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.