MMsINC Database Search


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MMsINC code: MMs00185568

Type: Neutral
Formula: C₁₃H₁₁F₃N₄O₃S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)C(F)(F)F)cc1

InChI:

InChI=1/C13H11F3N4O3S/c1-8-6-7-17-12(18-8)20-24(22,23)10-4-2-9(3-5-10)19-11(21)13(14,15)16/h2-7H,1H3,(H,19,21)(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9547 kcal/mol

Physical Properties
Molecular Weight: 360.316 g/mol	logS: -4.14979	SlogP: 2.50652	Reactive groups: 0

Topological Properties
Globularity: 0.109789	Sterimol/B1: 2.50672	Sterimol/B2: 2.53984	Sterimol/B3: 5.58273
Sterimol/B4: 7.5333	Sterimol/L: 16.0489

Surface and Volume Properties
Accessible surface: 541.557	Positive charged surface: 248.828	Negative charged surface: 292.729	Volume: 275.25
Hydrophobic surface: 275.814	Hydrophilic surface: 265.743

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.