MMsINC Database Search


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MMsINC code: MMs00626315

Type: Neutral
Formula: C₁₈H₂₁N₃O₂S

SMILES:

S=C(Nc1nc(ccc1)C)NC(=O)c1cc(OCC(C)C)ccc1

InChI:

InChI=1/C18H21N3O2S/c1-12(2)11-23-15-8-5-7-14(10-15)17(22)21-18(24)20-16-9-4-6-13(3)19-16/h4-10,12H,11H2,1-3H3,(H2,19,20,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.737 kcal/mol

Physical Properties
Molecular Weight: 343.451 g/mol	logS: -4.966	SlogP: 3.55162	Reactive groups: 0

Topological Properties
Globularity: 0.00991141	Sterimol/B1: 1.969	Sterimol/B2: 2.68441	Sterimol/B3: 3.4363
Sterimol/B4: 7.76214	Sterimol/L: 20.4635

Surface and Volume Properties
Accessible surface: 627.944	Positive charged surface: 389.084	Negative charged surface: 238.86	Volume: 332.25
Hydrophobic surface: 470.013	Hydrophilic surface: 157.931

Pharmacophoric Properties
Hydrogen bond donors: 2	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.