MMsINC Database Search


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MMsINC code: MMs01465007

Type: Neutral
Formula: C₁₇H₁₉NO₄S₂

SMILES:

S(C)c1ccc(cc1)COC(=O)CNS(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C17H19NO4S2/c1-13-3-9-16(10-4-13)24(20,21)18-11-17(19)22-12-14-5-7-15(23-2)8-6-14/h3-10,18H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4982 kcal/mol

Physical Properties
Molecular Weight: 365.474 g/mol	logS: -4.89425	SlogP: 3.00502	Reactive groups: 1

Topological Properties
Globularity: 0.0501956	Sterimol/B1: 2.20675	Sterimol/B2: 3.26787	Sterimol/B3: 3.76593
Sterimol/B4: 8.22843	Sterimol/L: 18.078

Surface and Volume Properties
Accessible surface: 641.757	Positive charged surface: 335.698	Negative charged surface: 306.059	Volume: 332.125
Hydrophobic surface: 466.883	Hydrophilic surface: 174.874

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.