MMsINC Database Search


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MMsINC code: MMs00453411

Type: Neutral
Formula: C₁₅H₂₁FN₂O₃S

SMILES:

S(CCC(NC(=O)NCCc1ccc(F)cc1)C(OC)=O)C

InChI:

InChI=1/C15H21FN2O3S/c1-21-14(19)13(8-10-22-2)18-15(20)17-9-7-11-3-5-12(16)6-4-11/h3-6,13H,7-10H2,1-2H3,(H2,17,18,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3141 kcal/mol

Physical Properties
Molecular Weight: 328.408 g/mol	logS: -3.3305	SlogP: 1.96207	Reactive groups: 1

Topological Properties
Globularity: 0.0388057	Sterimol/B1: 1.99963	Sterimol/B2: 2.5909	Sterimol/B3: 3.83114
Sterimol/B4: 10.5208	Sterimol/L: 17.2339

Surface and Volume Properties
Accessible surface: 629.659	Positive charged surface: 399.072	Negative charged surface: 230.587	Volume: 308.375
Hydrophobic surface: 501.772	Hydrophilic surface: 127.887

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