MMsINC Database Search


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MMsINC code: MMs02010386

Type: Neutral
Formula: C₂₀H₂₁N₃O₃S

SMILES:

S(CC(=O)N)c1c2c(n(c1)CCNC(=O)c1ccccc1OC)cccc2

InChI:

InChI=1/C20H21N3O3S/c1-26-17-9-5-3-7-15(17)20(25)22-10-11-23-12-18(27-13-19(21)24)14-6-2-4-8-16(14)23/h2-9,12H,10-11,13H2,1H3,(H2,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5904 kcal/mol

Physical Properties
Molecular Weight: 383.472 g/mol	logS: -4.8596	SlogP: 2.9237	Reactive groups: 0

Topological Properties
Globularity: 0.0863969	Sterimol/B1: 2.53542	Sterimol/B2: 5.74074	Sterimol/B3: 7.42515
Sterimol/B4: 7.46544	Sterimol/L: 18.2013

Surface and Volume Properties
Accessible surface: 675.958	Positive charged surface: 429.043	Negative charged surface: 241.084	Volume: 360.125
Hydrophobic surface: 486.344	Hydrophilic surface: 189.614

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.