MMsINC Database Search


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MMsINC code: MMs00444253

Type: Ionized
Formula: C₁₇H₁₉N₂O₅S₂-

SMILES:

s1cc(S(=O)(=O)N(CC)CC)cc1C(=O)Nc1cc(ccc1C)C(=O)[O-]

InChI:

InChI=1/C17H20N2O5S2/c1-4-19(5-2)26(23,24)13-9-15(25-10-13)16(20)18-14-8-12(17(21)22)7-6-11(14)3/h6-10H,4-5H2,1-3H3,(H,18,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2334 kcal/mol

Physical Properties
Molecular Weight: 395.48 g/mol	logS: -4.11984	SlogP: 1.70282	Reactive groups: 0

Topological Properties
Globularity: 0.0594587	Sterimol/B1: 2.55206	Sterimol/B2: 4.62821	Sterimol/B3: 6.34999
Sterimol/B4: 6.4425	Sterimol/L: 16.4514

Surface and Volume Properties
Accessible surface: 622.624	Positive charged surface: 305.91	Negative charged surface: 316.714	Volume: 344
Hydrophobic surface: 397.646	Hydrophilic surface: 224.978

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs00444252
ASINEX-ZINC06680442