MMsINC Database Search


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MMsINC code: MMs00444423

Type: Ionized
Formula: C₁₈H₁₉N₂O₅S₂-

SMILES:

s1cc(S(=O)(=O)N2CCC(CC2)C)cc1C(=O)Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C18H20N2O5S2/c1-12-6-8-20(9-7-12)27(24,25)15-10-16(26-11-15)17(21)19-14-4-2-13(3-5-14)18(22)23/h2-5,10-12H,6-9H2,1H3,(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5383 kcal/mol

Physical Properties
Molecular Weight: 407.491 g/mol	logS: -4.57432	SlogP: 1.7845	Reactive groups: 0

Topological Properties
Globularity: 0.0615869	Sterimol/B1: 2.53227	Sterimol/B2: 2.62577	Sterimol/B3: 5.6377
Sterimol/B4: 7.42517	Sterimol/L: 19.7198

Surface and Volume Properties
Accessible surface: 632.687	Positive charged surface: 321.495	Negative charged surface: 311.192	Volume: 351.875
Hydrophobic surface: 420.501	Hydrophilic surface: 212.186

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:

MMs00444422
ASINEX-ZINC06680679