MMsINC Database Search


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MMsINC code: MMs01976515

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S

SMILES:

s1c2c(nc1NCC(=O)c1ccc(cc1)C)c(OCC)ccc2

InChI:

InChI=1/C18H18N2O2S/c1-3-22-15-5-4-6-16-17(15)20-18(23-16)19-11-14(21)13-9-7-12(2)8-10-13/h4-10H,3,11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3209 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -5.41895	SlogP: 4.29822	Reactive groups: 0

Topological Properties
Globularity: 0.00552754	Sterimol/B1: 1.969	Sterimol/B2: 2.37977	Sterimol/B3: 2.50863
Sterimol/B4: 8.0502	Sterimol/L: 19.5473

Surface and Volume Properties
Accessible surface: 606.929	Positive charged surface: 361.17	Negative charged surface: 245.759	Volume: 314.375
Hydrophobic surface: 489.122	Hydrophilic surface: 117.807

Pharmacophoric Properties
Hydrogen bond donors: 1	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.