MMsINC Database Search


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MMsINC code: MMs01695149

Type: Neutral
Formula: C₁₈H₁₉N₃O₃S

SMILES:

s1c(ccc1C)C(=O)N(CC=1NC(=O)c2c(N=1)cccc2)CCOC

InChI:

InChI=1/C18H19N3O3S/c1-12-7-8-15(25-12)18(23)21(9-10-24-2)11-16-19-14-6-4-3-5-13(14)17(22)20-16/h3-8H,9-11H2,1-2H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.583 kcal/mol

Physical Properties
Molecular Weight: 357.434 g/mol	logS: -4.28863	SlogP: 2.61872	Reactive groups: 0

Topological Properties
Globularity: 0.105045	Sterimol/B1: 2.53979	Sterimol/B2: 2.60957	Sterimol/B3: 5.12028
Sterimol/B4: 9.4773	Sterimol/L: 15.2199

Surface and Volume Properties
Accessible surface: 604.224	Positive charged surface: 395.273	Negative charged surface: 208.951	Volume: 328.5
Hydrophobic surface: 494.286	Hydrophilic surface: 109.938

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.