MMsINC Database Search


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MMsINC code: MMs02773429

Type: Neutral
Formula: C₂₀H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N1C(CCC1=O)C(=O)Nc1ccc(cc1)C(=O)C)c1ccc(cc1)C

InChI:

InChI=1/C20H20N2O5S/c1-13-3-9-17(10-4-13)28(26,27)22-18(11-12-19(22)24)20(25)21-16-7-5-15(6-8-16)14(2)23/h3-10,18H,11-12H2,1-2H3,(H,21,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0578 kcal/mol

Physical Properties
Molecular Weight: 400.455 g/mol	logS: -4.71922	SlogP: 2.51602	Reactive groups: 0

Topological Properties
Globularity: 0.0921292	Sterimol/B1: 2.48716	Sterimol/B2: 3.76829	Sterimol/B3: 5.11451
Sterimol/B4: 8.68548	Sterimol/L: 18.4413

Surface and Volume Properties
Accessible surface: 639.888	Positive charged surface: 348.321	Negative charged surface: 291.567	Volume: 357.375
Hydrophobic surface: 500.28	Hydrophilic surface: 139.608

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.