MMsINC Database Search


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MMsINC code: MMs01407471

Type: Neutral
Formula: C₁₈H₂₃N₃O₂S

SMILES:

S(CC(=O)NC(=O)NCC(C)C)c1nc2c(cccc2C)c(c1)C

InChI:

InChI=1/C18H23N3O2S/c1-11(2)9-19-18(23)20-15(22)10-24-16-8-13(4)14-7-5-6-12(3)17(14)21-16/h5-8,11H,9-10H2,1-4H3,(H2,19,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3933 kcal/mol

Physical Properties
Molecular Weight: 345.467 g/mol	logS: -5.07232	SlogP: 3.42554	Reactive groups: 0

Topological Properties
Globularity: 0.0126682	Sterimol/B1: 2.52564	Sterimol/B2: 2.61606	Sterimol/B3: 3.52328
Sterimol/B4: 7.44	Sterimol/L: 19.3992

Surface and Volume Properties
Accessible surface: 636.443	Positive charged surface: 394.603	Negative charged surface: 236.53	Volume: 337.625
Hydrophobic surface: 445.191	Hydrophilic surface: 191.252

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.