MMsINC Database Search


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MMsINC code: MMs00179927

Type: Neutral
Formula: C₁₅H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NC(C)C)c1ccc(F)cc1

InChI:

InChI=1/C15H21FN2O3S/c1-11(2)17-15(19)12-4-3-9-18(10-12)22(20,21)14-7-5-13(16)6-8-14/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,17,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6384 kcal/mol

Physical Properties
Molecular Weight: 328.408 g/mol	logS: -2.72927	SlogP: 1.751	Reactive groups: 0

Topological Properties
Globularity: 0.0710922	Sterimol/B1: 2.01108	Sterimol/B2: 3.74807	Sterimol/B3: 5.70799
Sterimol/B4: 6.13253	Sterimol/L: 16.4434

Surface and Volume Properties
Accessible surface: 556.557	Positive charged surface: 333.173	Negative charged surface: 223.383	Volume: 295.625
Hydrophobic surface: 428.41	Hydrophilic surface: 128.147

Pharmacophoric Properties
Hydrogen bond donors: 1	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.