MMsINC Database Search


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MMsINC code: MMs01672933

Type: Neutral
Formula: C₂₀H₁₈N₂O₅S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(NC(=O)C=2Oc3c(cccc3)C(=O)C=2)ccc1

InChI:

InChI=1/C20H18N2O5S/c23-17-13-19(27-18-9-2-1-8-16(17)18)20(24)21-14-6-5-7-15(12-14)28(25,26)22-10-3-4-11-22/h1-2,5-9,12-13H,3-4,10-11H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.749 kcal/mol

Physical Properties
Molecular Weight: 398.439 g/mol	logS: -5.24296	SlogP: 2.5688	Reactive groups: 1

Topological Properties
Globularity: 0.0832125	Sterimol/B1: 3.28758	Sterimol/B2: 3.98296	Sterimol/B3: 5.18735
Sterimol/B4: 6.78073	Sterimol/L: 18.3056

Surface and Volume Properties
Accessible surface: 634.717	Positive charged surface: 370.183	Negative charged surface: 264.534	Volume: 349.125
Hydrophobic surface: 493.531	Hydrophilic surface: 141.186

Pharmacophoric Properties
Hydrogen bond donors: 1	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.