MMsINC Database Search


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MMsINC code: MMs00204622

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S

SMILES:

S1(=O)(=O)N(CC(O)Cn2c3c(cccc3)c(C)c2C)C(=O)c2c1cccc2

InChI:

InChI=1/C20H20N2O4S/c1-13-14(2)21(18-9-5-3-7-16(13)18)11-15(23)12-22-20(24)17-8-4-6-10-19(17)27(22,25)26/h3-10,15,23H,11-12H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0695 kcal/mol

Physical Properties
Molecular Weight: 384.456 g/mol	logS: -4.07604	SlogP: 2.73014	Reactive groups: 0

Topological Properties
Globularity: 0.0968894	Sterimol/B1: 2.35362	Sterimol/B2: 3.12864	Sterimol/B3: 5.57816
Sterimol/B4: 7.50137	Sterimol/L: 16.2858

Surface and Volume Properties
Accessible surface: 611.193	Positive charged surface: 320.05	Negative charged surface: 285.337	Volume: 346
Hydrophobic surface: 494.716	Hydrophilic surface: 116.477

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