MMsINC Database Search


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MMsINC code: MMs02779717

Type: Neutral
Formula: C₂₀H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)NC(C)C)c1ccc(cc1)C)C

InChI:

InChI=1/C20H25N3O4S/c1-14(2)21-20(25)17-7-5-6-8-18(17)22-19(24)13-23(28(4,26)27)16-11-9-15(3)10-12-16/h5-12,14H,13H2,1-4H3,(H,21,25)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4612 kcal/mol

Physical Properties
Molecular Weight: 403.503 g/mol	logS: -4.56934	SlogP: 2.53792	Reactive groups: 0

Topological Properties
Globularity: 0.0763805	Sterimol/B1: 2.82072	Sterimol/B2: 4.75969	Sterimol/B3: 5.54978
Sterimol/B4: 7.46156	Sterimol/L: 18.459

Surface and Volume Properties
Accessible surface: 696.473	Positive charged surface: 417.314	Negative charged surface: 279.159	Volume: 380.375
Hydrophobic surface: 548.816	Hydrophilic surface: 147.657

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.