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MMsINC code: MMs01279796

Type: Neutral
Formula: C₁₈H₁₆N₃O₃S+

SMILES:

S(CC(=O)c1cc2NC(=O)COc2cc1)c1[nH+]c2c(n1C)cccc2

InChI:

InChI=1/C18H15N3O3S/c1-21-14-5-3-2-4-12(14)20-18(21)25-10-15(22)11-6-7-16-13(8-11)19-17(23)9-24-16/h2-8H,9-10H2,1H3,(H,19,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9855 kcal/mol

Physical Properties
Molecular Weight: 354.41 g/mol	logS: -5.7979	SlogP: 2.6575	Reactive groups: 0

Topological Properties
Globularity: 0.0325133	Sterimol/B1: 2.19529	Sterimol/B2: 2.94087	Sterimol/B3: 3.92163
Sterimol/B4: 6.92938	Sterimol/L: 19.2216

Surface and Volume Properties
Accessible surface: 599.641	Positive charged surface: 370.295	Negative charged surface: 229.346	Volume: 321.625
Hydrophobic surface: 384.337	Hydrophilic surface: 215.304

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

MMs01279797
ENAMINE-ZINC02657223