MMsINC Database Search


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MMsINC code: MMs03085989

Type: Neutral
Formula: C₁₄H₁₆FN₃O₃S

SMILES:

S=C(NCC1OC(=O)N(C1)c1cc(F)c(cc1)C(=O)NC)C

InChI:

InChI=1/C14H16FN3O3S/c1-8(22)17-6-10-7-18(14(20)21-10)9-3-4-11(12(15)5-9)13(19)16-2/h3-5,10H,6-7H2,1-2H3,(H,16,19)(H,17,22)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6948 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -3.56264	SlogP: 1.4474	Reactive groups: 0

Topological Properties
Globularity: 0.0283507	Sterimol/B1: 3.69387	Sterimol/B2: 3.96944	Sterimol/B3: 4.07394
Sterimol/B4: 4.26348	Sterimol/L: 18.7148

Surface and Volume Properties
Accessible surface: 553.979	Positive charged surface: 341.766	Negative charged surface: 212.214	Volume: 285.125
Hydrophobic surface: 368.148	Hydrophilic surface: 185.831

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.