MMsINC Database Search


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MMsINC code: MMs02085904

Type: Neutral
Formula: C₂₀H₂₁N₃O₂S

SMILES:

s1cccc1NC(=O)N1CCn2c(ccc2)C1c1ccc(OCC)cc1

InChI:

InChI=1/C20H21N3O2S/c1-2-25-16-9-7-15(8-10-16)19-17-5-3-11-22(17)12-13-23(19)20(24)21-18-6-4-14-26-18/h3-11,14,19H,2,12-13H2,1H3,(H,21,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1895 kcal/mol

Physical Properties
Molecular Weight: 367.473 g/mol	logS: -3.83959	SlogP: 4.9473	Reactive groups: 0

Topological Properties
Globularity: 0.131707	Sterimol/B1: 2.82773	Sterimol/B2: 5.21436	Sterimol/B3: 6.03955
Sterimol/B4: 8.85534	Sterimol/L: 14.4813

Surface and Volume Properties
Accessible surface: 616.386	Positive charged surface: 397.204	Negative charged surface: 219.182	Volume: 349.625
Hydrophobic surface: 546.195	Hydrophilic surface: 70.191

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.