MMsINC Database Search


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MMsINC code: MMs01380182

Type: Ionized
Formula: C₁₇H₂₀N₃O₅S₂-

SMILES:

S(=O)(=O)(NCCc1ccc(S(=O)([O-])=[NH])cc1)c1ccc(cc1)CNC(=O)C

InChI:

InChI=1/C17H21N3O5S2/c1-13(21)19-12-15-4-8-17(9-5-15)27(24,25)20-11-10-14-2-6-16(7-3-14)26(18,22)23/h2-9,20H,10-12H2,1H3,(H3,18,19,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4427 kcal/mol

Physical Properties
Molecular Weight: 410.495 g/mol	logS: -3.45672	SlogP: 1.08167	Reactive groups: 0

Topological Properties
Globularity: 0.0595234	Sterimol/B1: 3.24691	Sterimol/B2: 4.06611	Sterimol/B3: 4.23266
Sterimol/B4: 8.06845	Sterimol/L: 19.8141

Surface and Volume Properties
Accessible surface: 678.417	Positive charged surface: 339.661	Negative charged surface: 338.756	Volume: 354
Hydrophobic surface: 421.58	Hydrophilic surface: 256.837

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs01380181
ENAMINE-ZINC03336530