MMsINC Database Search


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MMsINC code: MMs01569005

Type: Neutral
Formula: C₂₁H₂₁N₃O₃S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(=O)C)C1=Nc2c(cccc2)C(=O)N1C(C)C

InChI:

InChI=1/C21H21N3O3S/c1-13(2)24-20(27)17-6-4-5-7-18(17)23-21(24)28-12-19(26)22-16-10-8-15(9-11-16)14(3)25/h4-11,13H,12H2,1-3H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1793 kcal/mol

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -6.09642	SlogP: 4.1128	Reactive groups: 0

Topological Properties
Globularity: 0.0250866	Sterimol/B1: 2.38517	Sterimol/B2: 2.55607	Sterimol/B3: 4.84297
Sterimol/B4: 9.37727	Sterimol/L: 19.5065

Surface and Volume Properties
Accessible surface: 666.165	Positive charged surface: 391.395	Negative charged surface: 274.77	Volume: 369.75
Hydrophobic surface: 495.512	Hydrophilic surface: 170.653

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.