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MMsINC code: MMs02069224

Type: Neutral
Formula: C₂₀H₂₂N₄O₄S

SMILES:

S(CC(=O)Nc1ccc(OC)cc1)c1c2c(ncc1CC)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C20H22N4O4S/c1-5-12-10-21-18-16(19(26)24(3)20(27)23(18)2)17(12)29-11-15(25)22-13-6-8-14(28-4)9-7-13/h6-10H,5,11H2,1-4H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9004 kcal/mol

Physical Properties
Molecular Weight: 414.486 g/mol	logS: -4.52294	SlogP: 3.02517	Reactive groups: 0

Topological Properties
Globularity: 0.0463847	Sterimol/B1: 2.43066	Sterimol/B2: 2.49878	Sterimol/B3: 4.52058
Sterimol/B4: 10.0619	Sterimol/L: 19.9152

Surface and Volume Properties
Accessible surface: 678.399	Positive charged surface: 504.821	Negative charged surface: 173.578	Volume: 376.75
Hydrophobic surface: 518.668	Hydrophilic surface: 159.731

Pharmacophoric Properties
Hydrogen bond donors: 1	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.