MMsINC Database Search


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MMsINC code: MMs01629857

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)c2oc3c(c2)cccc3)cc1

InChI:

InChI=1/C20H20N2O4S/c23-20(19-14-15-6-2-3-7-18(15)26-19)21-16-8-10-17(11-9-16)27(24,25)22-12-4-1-5-13-22/h2-3,6-11,14H,1,4-5,12-13H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5562 kcal/mol

Physical Properties
Molecular Weight: 384.456 g/mol	logS: -5.62083	SlogP: 3.8597	Reactive groups: 0

Topological Properties
Globularity: 0.0417054	Sterimol/B1: 3.0807	Sterimol/B2: 3.73982	Sterimol/B3: 4.24721
Sterimol/B4: 5.11562	Sterimol/L: 20.6207

Surface and Volume Properties
Accessible surface: 641.26	Positive charged surface: 382.338	Negative charged surface: 252.409	Volume: 348.5
Hydrophobic surface: 534.207	Hydrophilic surface: 107.053

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.