MMsINC Database Search


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MMsINC code: MMs00219314

Type: Neutral
Formula: C₁₈H₁₇N₃O₄S₂

SMILES:

s1ccnc1NS(=O)(=O)c1ccc(NC(=O)C(Oc2ccccc2)C)cc1

InChI:

InChI=1/C18H17N3O4S2/c1-13(25-15-5-3-2-4-6-15)17(22)20-14-7-9-16(10-8-14)27(23,24)21-18-19-11-12-26-18/h2-13H,1H3,(H,19,21)(H,20,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7811 kcal/mol

Physical Properties
Molecular Weight: 403.483 g/mol	logS: -4.89211	SlogP: 3.3499	Reactive groups: 0

Topological Properties
Globularity: 0.0368522	Sterimol/B1: 2.32855	Sterimol/B2: 3.78031	Sterimol/B3: 5.26282
Sterimol/B4: 6.32961	Sterimol/L: 19.4759

Surface and Volume Properties
Accessible surface: 644.238	Positive charged surface: 344.956	Negative charged surface: 299.283	Volume: 341.125
Hydrophobic surface: 461.765	Hydrophilic surface: 182.473

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.