MMsINC Database Search


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MMsINC code: MMs01491567

Type: Neutral
Formula: C₂₀H₂₀N₄O₃S

SMILES:

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

InChI:

InChI=1/C20H20N4O3S/c1-12(2)24-19(27)15-5-3-4-6-16(15)23-20(24)28-11-17(25)22-14-9-7-13(8-10-14)18(21)26/h3-10,12H,11H2,1-2H3,(H2,21,26)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1152 kcal/mol

Physical Properties
Molecular Weight: 396.471 g/mol	logS: -6.03627	SlogP: 3.0091	Reactive groups: 0

Topological Properties
Globularity: 0.0257678	Sterimol/B1: 2.38737	Sterimol/B2: 2.55871	Sterimol/B3: 4.84279
Sterimol/B4: 9.40125	Sterimol/L: 19.4254

Surface and Volume Properties
Accessible surface: 663.64	Positive charged surface: 396.812	Negative charged surface: 266.828	Volume: 362
Hydrophobic surface: 425.419	Hydrophilic surface: 238.221

Pharmacophoric Properties
Hydrogen bond donors: 2	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.