MMsINC Database Search


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MMsINC code: MMs01724201

Type: Tautomer
Formula: C₁₇H₂₀FN₃O₃S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CNCC(=O)NCCc1ccc(F)cc1

InChI:

InChI=1/C17H20FN3O3S/c18-15-5-1-13(2-6-15)9-10-21-17(22)12-20-11-14-3-7-16(8-4-14)25(19,23)24/h1-8,20H,9-12H2,(H,21,22)(H2,19,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4415 kcal/mol

Physical Properties
Molecular Weight: 365.429 g/mol	logS: -3.64891	SlogP: 1.18797	Reactive groups: 0

Topological Properties
Globularity: 0.0416661	Sterimol/B1: 2.43243	Sterimol/B2: 3.93629	Sterimol/B3: 4.09562
Sterimol/B4: 4.84339	Sterimol/L: 21.662

Surface and Volume Properties
Accessible surface: 644.378	Positive charged surface: 372.441	Negative charged surface: 271.937	Volume: 325
Hydrophobic surface: 441.013	Hydrophilic surface: 203.365

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs01724200
ENAMINE-ZINC07191756