MMsINC Database Search


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MMsINC code: MMs01695147

Type: Neutral
Formula: C₁₈H₁₉N₃O₃S

SMILES:

s1cccc1CC(=O)N(CC=1NC(=O)c2c(N=1)cccc2)CCOC

InChI:

InChI=1/C18H19N3O3S/c1-24-9-8-21(17(22)11-13-5-4-10-25-13)12-16-19-15-7-3-2-6-14(15)18(23)20-16/h2-7,10H,8-9,11-12H2,1H3,(H,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5212 kcal/mol

Physical Properties
Molecular Weight: 357.434 g/mol	logS: -4.03671	SlogP: 2.23917	Reactive groups: 0

Topological Properties
Globularity: 0.131933	Sterimol/B1: 2.18226	Sterimol/B2: 3.45675	Sterimol/B3: 4.47114
Sterimol/B4: 9.45457	Sterimol/L: 14.9585

Surface and Volume Properties
Accessible surface: 601.215	Positive charged surface: 380.367	Negative charged surface: 220.848	Volume: 330.25
Hydrophobic surface: 500.769	Hydrophilic surface: 100.446

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.