MMsINC Database Search


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MMsINC code: MMs01604920

Type: Tautomer
Formula: C₁₉H₂₃N₃O₃S

SMILES:

S(CC(=O)N1CCC(CC1)C(OC)=O)c1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C19H23N3O3S/c1-21-16(14-6-4-3-5-7-14)12-20-19(21)26-13-17(23)22-10-8-15(9-11-22)18(24)25-2/h3-7,12,15H,8-11,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9912 kcal/mol

Physical Properties
Molecular Weight: 373.477 g/mol	logS: -4.68504	SlogP: 2.95	Reactive groups: 0

Topological Properties
Globularity: 0.0219094	Sterimol/B1: 2.4637	Sterimol/B2: 2.70282	Sterimol/B3: 4.48368
Sterimol/B4: 7.0423	Sterimol/L: 21.1092

Surface and Volume Properties
Accessible surface: 648.433	Positive charged surface: 465.752	Negative charged surface: 182.68	Volume: 356.25
Hydrophobic surface: 532.283	Hydrophilic surface: 116.15

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01604919
ENAMINE-ZINC05263821