MMsINC Database Search


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MMsINC code: MMs01550524

Type: Neutral
Formula: C₁₄H₁₄FN₃O₄S₂

SMILES:

S(CC(=O)NC1CCS(=O)(=O)C1)c1oc(nn1)-c1ccc(F)cc1

InChI:

InChI=1/C14H14FN3O4S2/c15-10-3-1-9(2-4-10)13-17-18-14(22-13)23-7-12(19)16-11-5-6-24(20,21)8-11/h1-4,11H,5-8H2,(H,16,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.861 kcal/mol

Physical Properties
Molecular Weight: 371.413 g/mol	logS: -5.90438	SlogP: 1.2711	Reactive groups: 0

Topological Properties
Globularity: 0.0194994	Sterimol/B1: 2.42429	Sterimol/B2: 3.58107	Sterimol/B3: 3.58935
Sterimol/B4: 4.84033	Sterimol/L: 20.4753

Surface and Volume Properties
Accessible surface: 591.07	Positive charged surface: 290.084	Negative charged surface: 300.986	Volume: 297.5
Hydrophobic surface: 369.294	Hydrophilic surface: 221.776

Pharmacophoric Properties
Hydrogen bond donors: 1	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.