MMsINC Database Search


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MMsINC code: MMs02693848

Type: Neutral
Formula: C₁₈H₁₉N₃O₂S

SMILES:

S=C1NC(=O)/C(=C/c2c3c(n(c2)C)cccc3)/C(=O)N1C(CC)C

InChI:

InChI=1/C18H19N3O2S/c1-4-11(2)21-17(23)14(16(22)19-18(21)24)9-12-10-20(3)15-8-6-5-7-13(12)15/h5-11H,4H2,1-3H3,(H,19,22,24)/b14-9+/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3261 kcal/mol

Physical Properties
Molecular Weight: 341.435 g/mol	logS: -4.99849	SlogP: 2.9627	Reactive groups: 0

Topological Properties
Globularity: 0.0781141	Sterimol/B1: 2.52118	Sterimol/B2: 3.86797	Sterimol/B3: 5.38144
Sterimol/B4: 6.1727	Sterimol/L: 15.1304

Surface and Volume Properties
Accessible surface: 567.33	Positive charged surface: 336.353	Negative charged surface: 226.39	Volume: 322.5
Hydrophobic surface: 393.388	Hydrophilic surface: 173.942

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

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.