MMsINC Database Search


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MMsINC code: MMs01698702

Type: Neutral
Formula: C₁₈H₂₃N₃O₂S

SMILES:

S(C)c1nc(C)c(CCC(=O)Nc2ccccc2OCC)c(n1)C

InChI:

InChI=1/C18H23N3O2S/c1-5-23-16-9-7-6-8-15(16)21-17(22)11-10-14-12(2)19-18(24-4)20-13(14)3/h6-9H,5,10-11H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4038 kcal/mol

Physical Properties
Molecular Weight: 345.467 g/mol	logS: -4.82863	SlogP: 3.78531	Reactive groups: 0

Topological Properties
Globularity: 0.0644211	Sterimol/B1: 2.07743	Sterimol/B2: 3.44677	Sterimol/B3: 5.01258
Sterimol/B4: 8.6902	Sterimol/L: 17.876

Surface and Volume Properties
Accessible surface: 655.411	Positive charged surface: 410.078	Negative charged surface: 245.334	Volume: 339.75
Hydrophobic surface: 518.792	Hydrophilic surface: 136.619

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.