MMsINC Database Search


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MMsINC code: MMs01205146

Type: Neutral
Formula: C₂₁H₁₇NO₄S

SMILES:

S(Oc1cc(ccc1)-c1oc2c(n1)cc(cc2)C)(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C21H17NO4S/c1-14-6-9-18(10-7-14)27(23,24)26-17-5-3-4-16(13-17)21-22-19-12-15(2)8-11-20(19)25-21/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7222 kcal/mol

Physical Properties
Molecular Weight: 379.436 g/mol	logS: -7.74572	SlogP: 4.87934	Reactive groups: 0

Topological Properties
Globularity: 0.0561904	Sterimol/B1: 2.09973	Sterimol/B2: 2.81747	Sterimol/B3: 3.77061
Sterimol/B4: 10.8818	Sterimol/L: 16.3058

Surface and Volume Properties
Accessible surface: 599.935	Positive charged surface: 317.315	Negative charged surface: 282.619	Volume: 341.875
Hydrophobic surface: 498.458	Hydrophilic surface: 101.477

Pharmacophoric Properties
Hydrogen bond donors: 0	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.