MMsINC Database Search


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MMsINC code: MMs01470996

Type: Neutral
Formula: C₁₉H₂₂N₂O₆S

SMILES:

S(=O)(=O)(NC)c1cc(ccc1)C(OCC(=O)NCCc1ccc(OC)cc1)=O

InChI:

InChI=1/C19H22N2O6S/c1-20-28(24,25)17-5-3-4-15(12-17)19(23)27-13-18(22)21-11-10-14-6-8-16(26-2)9-7-14/h3-9,12,20H,10-11,13H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4411 kcal/mol

Physical Properties
Molecular Weight: 406.459 g/mol	logS: -3.65691	SlogP: 1.11897	Reactive groups: 0

Topological Properties
Globularity: 0.0330827	Sterimol/B1: 2.4729	Sterimol/B2: 2.5175	Sterimol/B3: 5.68655
Sterimol/B4: 6.29837	Sterimol/L: 22.9476

Surface and Volume Properties
Accessible surface: 702.757	Positive charged surface: 459.322	Negative charged surface: 243.435	Volume: 366.25
Hydrophobic surface: 510.468	Hydrophilic surface: 192.289

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.