MMsINC Database Search


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MMsINC code: MMs01151946

Type: Neutral
Formula: C₁₉H₂₁FN₂O₃S₂

SMILES:

s1c2c(cc1)C(N(CC2)C(=O)CN(S(=O)(=O)C)CC=C)c1ccc(F)cc1

InChI:

InChI=1/C19H21FN2O3S2/c1-3-10-21(27(2,24)25)13-18(23)22-11-8-17-16(9-12-26-17)19(22)14-4-6-15(20)7-5-14/h3-7,9,12,19H,1,8,10-11,13H2,2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7182 kcal/mol

Physical Properties
Molecular Weight: 408.518 g/mol	logS: -3.85871	SlogP: 2.90437	Reactive groups: 0

Topological Properties
Globularity: 0.209982	Sterimol/B1: 2.17818	Sterimol/B2: 3.36616	Sterimol/B3: 6.56264
Sterimol/B4: 8.1721	Sterimol/L: 13.948

Surface and Volume Properties
Accessible surface: 625.043	Positive charged surface: 322.163	Negative charged surface: 302.88	Volume: 359.5
Hydrophobic surface: 504.929	Hydrophilic surface: 120.114

Pharmacophoric Properties
Hydrogen bond donors: 0	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.