MMsINC Database Search


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MMsINC code: MMs02760355

Type: Neutral
Formula: C₂₁H₁₉FN₂O₃S

SMILES:

S(=O)(=O)(Nc1cccnc1Oc1c2c(CCC2)c(cc1)C)c1ccc(F)cc1

InChI:

InChI=1/C21H19FN2O3S/c1-14-7-12-20(18-5-2-4-17(14)18)27-21-19(6-3-13-23-21)24-28(25,26)16-10-8-15(22)9-11-16/h3,6-13,24H,2,4-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9623 kcal/mol

Physical Properties
Molecular Weight: 398.458 g/mol	logS: -5.69902	SlogP: 4.61086	Reactive groups: 0

Topological Properties
Globularity: 0.132243	Sterimol/B1: 2.64457	Sterimol/B2: 4.36998	Sterimol/B3: 5.28091
Sterimol/B4: 6.68045	Sterimol/L: 14.924

Surface and Volume Properties
Accessible surface: 637.517	Positive charged surface: 367.648	Negative charged surface: 269.869	Volume: 354.375
Hydrophobic surface: 558.031	Hydrophilic surface: 79.486

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.