MMsINC Database Search


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MMsINC code: MMs00789371

Type: Neutral
Formula: C₁₈H₂₀N₂O₂S

SMILES:

S=C(NC(=O)c1ccccc1)NCCc1cc(C)c(OC)cc1

InChI:

InChI=1/C18H20N2O2S/c1-13-12-14(8-9-16(13)22-2)10-11-19-18(23)20-17(21)15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3,(H2,19,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1494 kcal/mol

Physical Properties
Molecular Weight: 328.436 g/mol	logS: -5.03472	SlogP: 2.85059	Reactive groups: 0

Topological Properties
Globularity: 0.0436074	Sterimol/B1: 2.12461	Sterimol/B2: 3.55188	Sterimol/B3: 4.53801
Sterimol/B4: 6.03614	Sterimol/L: 20.6416

Surface and Volume Properties
Accessible surface: 614.3	Positive charged surface: 383.024	Negative charged surface: 231.276	Volume: 321.125
Hydrophobic surface: 496.016	Hydrophilic surface: 118.284

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.