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MMsINC code: MMs01674888

Type: Ionized
Formula: C₁₇H₂₀N₃O₅S₂-

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)NC(C)c1ccc(S(=O)([O-])=[NH])c
c1

InChI:

InChI=1/C17H21N3O5S2/c1-12(13-7-9-15(10-8-13)26(18,22)23)19-17(21)14-5-4-6-16(11-14)27(24,25)20(2)3/h4-12H,1-3H3,(H3,18,19,21,22,23)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8545 kcal/mol

Physical Properties
Molecular Weight: 410.495 g/mol	logS: -3.79068	SlogP: 1.495	Reactive groups: 0

Topological Properties
Globularity: 0.0594786	Sterimol/B1: 2.15327	Sterimol/B2: 3.13259	Sterimol/B3: 4.66906
Sterimol/B4: 7.90945	Sterimol/L: 18.5702

Surface and Volume Properties
Accessible surface: 650.692	Positive charged surface: 347.229	Negative charged surface: 303.463	Volume: 355.875
Hydrophobic surface: 427.509	Hydrophilic surface: 223.183

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 3	Basic groups: 0
Chiral centers: 1

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:

MMs01674887
ENAMINE-ZINC06561469