MMsINC Database Search


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MMsINC code: MMs00444252

Type: Neutral
Formula: C₁₇H₂₀N₂O₅S₂

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0268 kcal/mol

Physical Properties
Molecular Weight: 396.488 g/mol	logS: -3.85939	SlogP: 3.03752	Reactive groups: 0

Topological Properties
Globularity: 0.0493904	Sterimol/B1: 2.18054	Sterimol/B2: 3.71124	Sterimol/B3: 6.19483
Sterimol/B4: 6.81275	Sterimol/L: 16.5615

Surface and Volume Properties
Accessible surface: 629.188	Positive charged surface: 335.18	Negative charged surface: 294.007	Volume: 345.375
Hydrophobic surface: 406.141	Hydrophilic surface: 223.047

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

MMs00444253
ASINEX-ZINC06680442