MMsINC Database Search


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MMsINC code: MMs01016611

Type: Ionized
Formula: C₁₉H₂₀N₃O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C19H21N3O3S/c1-12-13(2)22-18-8-5-15(11-17(12)18)19(23)21-10-9-14-3-6-16(7-4-14)26(20,24)25/h3-8,11H,9-10H2,1-2H3,(H4,20,21,22,23,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0379 kcal/mol

Physical Properties
Molecular Weight: 370.453 g/mol	logS: -4.37514	SlogP: 2.72881	Reactive groups: 0

Topological Properties
Globularity: 0.0141887	Sterimol/B1: 2.02583	Sterimol/B2: 3.06211	Sterimol/B3: 3.42088
Sterimol/B4: 6.97026	Sterimol/L: 21.2876

Surface and Volume Properties
Accessible surface: 645.461	Positive charged surface: 348.379	Negative charged surface: 292.446	Volume: 346.375
Hydrophobic surface: 466.541	Hydrophilic surface: 178.92

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs01016610
CHEMDIV-ZINC06754920