MMsINC Database Search


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MMsINC code: MMs01453523

Type: Neutral
Formula: C₂₀H₂₁N₃O₄S

SMILES:

S(CC(=O)Nc1cc(OC)ccc1)C1=Nc2c(cccc2)C(=O)N1CCCO

InChI:

InChI=1/C20H21N3O4S/c1-27-15-7-4-6-14(12-15)21-18(25)13-28-20-22-17-9-3-2-8-16(17)19(26)23(20)10-5-11-24/h2-4,6-9,12,24H,5,10-11,13H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5024 kcal/mol

Physical Properties
Molecular Weight: 399.471 g/mol	logS: -5.17934	SlogP: 2.8928	Reactive groups: 0

Topological Properties
Globularity: 0.0292744	Sterimol/B1: 2.58746	Sterimol/B2: 4.39332	Sterimol/B3: 6.23311
Sterimol/B4: 7.76227	Sterimol/L: 19.2497

Surface and Volume Properties
Accessible surface: 688.029	Positive charged surface: 456.175	Negative charged surface: 231.854	Volume: 368.25
Hydrophobic surface: 519.488	Hydrophilic surface: 168.541

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.