MMsINC Database Search


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MMsINC code: MMs00196287

Type: Neutral
Formula: C₁₇H₁₄FN₃O₄S₂

SMILES:

s1ccnc1NS(=O)(=O)c1ccc(NC(=O)COc2ccc(F)cc2)cc1

InChI:

InChI=1/C17H14FN3O4S2/c18-12-1-5-14(6-2-12)25-11-16(22)20-13-3-7-15(8-4-13)27(23,24)21-17-19-9-10-26-17/h1-10H,11H2,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1282 kcal/mol

Physical Properties
Molecular Weight: 407.446 g/mol	logS: -4.85988	SlogP: 3.1005	Reactive groups: 0

Topological Properties
Globularity: 0.0279253	Sterimol/B1: 3.13574	Sterimol/B2: 3.84914	Sterimol/B3: 3.92771
Sterimol/B4: 6.19093	Sterimol/L: 19.7018

Surface and Volume Properties
Accessible surface: 626.72	Positive charged surface: 323.756	Negative charged surface: 302.964	Volume: 330.875
Hydrophobic surface: 461.156	Hydrophilic surface: 165.564

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.