MMsINC Database Search


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MMsINC code: MMs00862532

Type: Ionized
Formula: C₁₇H₁₉N₂O₅S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)c1ccc(OC)cc1OC

InChI:

InChI=1/C17H20N2O5S/c1-23-13-5-8-15(16(11-13)24-2)17(20)19-10-9-12-3-6-14(7-4-12)25(18,21)22/h3-8,11H,9-10H2,1-2H3,(H3,18,19,20,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1833 kcal/mol

Physical Properties
Molecular Weight: 363.414 g/mol	logS: -3.71214	SlogP: 1.64787	Reactive groups: 0

Topological Properties
Globularity: 0.0206976	Sterimol/B1: 2.7533	Sterimol/B2: 3.16984	Sterimol/B3: 3.63453
Sterimol/B4: 6.29707	Sterimol/L: 20.7446

Surface and Volume Properties
Accessible surface: 628.177	Positive charged surface: 391.433	Negative charged surface: 236.745	Volume: 326.25
Hydrophobic surface: 476.41	Hydrophilic surface: 151.767

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 3	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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Parent related molecule:

MMs00862531
CHEMDIV-ZINC01088681