MMsINC Database Search


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MMsINC code: MMs00149122

Type: Neutral
Formula: C₁₈H₁₆FN₃O₄S₂

SMILES:

s1ccnc1NS(=O)(=O)c1ccc(NC(=O)C(Oc2ccc(F)cc2)C)cc1

InChI:

InChI=1/C18H16FN3O4S2/c1-12(26-15-6-2-13(19)3-7-15)17(23)21-14-4-8-16(9-5-14)28(24,25)22-18-20-10-11-27-18/h2-12H,1H3,(H,20,22)(H,21,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6991 kcal/mol

Physical Properties
Molecular Weight: 421.473 g/mol	logS: -5.18709	SlogP: 3.489	Reactive groups: 0

Topological Properties
Globularity: 0.057568	Sterimol/B1: 2.37119	Sterimol/B2: 3.76433	Sterimol/B3: 5.73594
Sterimol/B4: 6.34533	Sterimol/L: 19.1283

Surface and Volume Properties
Accessible surface: 649.451	Positive charged surface: 334.178	Negative charged surface: 315.274	Volume: 349
Hydrophobic surface: 472.804	Hydrophilic surface: 176.647

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.