MMsINC Database Search


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MMsINC code: MMs00444401

Type: Neutral
Formula: C₁₈H₂₀N₂O₅S₂

SMILES:

s1cc(S(=O)(=O)N2CCC(CC2)C)cc1C(=O)Nc1ccccc1C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8289 kcal/mol

Physical Properties
Molecular Weight: 408.499 g/mol	logS: -4.31387	SlogP: 3.1192	Reactive groups: 0

Topological Properties
Globularity: 0.0705918	Sterimol/B1: 2.18425	Sterimol/B2: 3.98324	Sterimol/B3: 5.27019
Sterimol/B4: 6.149	Sterimol/L: 18.5447

Surface and Volume Properties
Accessible surface: 630.077	Positive charged surface: 358.979	Negative charged surface: 271.098	Volume: 351.375
Hydrophobic surface: 439.267	Hydrophilic surface: 190.81

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00444402
ASINEX-ZINC06680654