MMsINC Database Search


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MMsINC code: MMs03389175

Type: Ionized
Formula: C₁₇H₁₉N₂O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)COc1ccc(cc1)C

InChI:

InChI=1/C17H20N2O4S/c1-13-2-6-15(7-3-13)23-12-17(20)19-11-10-14-4-8-16(9-5-14)24(18,21)22/h2-9H,10-12H2,1H3,(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)=63.1624 kcal/mol

Physical Properties
Molecular Weight: 347.415 g/mol	logS: -4.16212	SlogP: 1.70429	Reactive groups: 0

Topological Properties
Globularity: 0.0241088	Sterimol/B1: 3.18302	Sterimol/B2: 3.57198	Sterimol/B3: 3.73908
Sterimol/B4: 4.54216	Sterimol/L: 22.1648

Surface and Volume Properties
Accessible surface: 639.246	Positive charged surface: 345.258	Negative charged surface: 293.988	Volume: 320
Hydrophobic surface: 472.424	Hydrophilic surface: 166.822

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

search links for this molecule:

Parent related molecule:

MMs03389174
PUBCHEM-ZINC05794539