MMsINC Database Search


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MMsINC code: MMs01494582

Type: Neutral
Formula: C₂₀H₂₅FN₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1C)C(=O)NCCc1ccc(F)cc1

InChI:

InChI=1/C20H25FN2O3S/c1-4-23(5-2)27(25,26)19-14-17(9-6-15(19)3)20(24)22-13-12-16-7-10-18(21)11-8-16/h6-11,14H,4-5,12-13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8018 kcal/mol

Physical Properties
Molecular Weight: 392.495 g/mol	logS: -4.38381	SlogP: 3.13709	Reactive groups: 0

Topological Properties
Globularity: 0.0727246	Sterimol/B1: 2.51973	Sterimol/B2: 3.15754	Sterimol/B3: 6.0339
Sterimol/B4: 7.59183	Sterimol/L: 17.8379

Surface and Volume Properties
Accessible surface: 665.241	Positive charged surface: 388.128	Negative charged surface: 277.112	Volume: 369.25
Hydrophobic surface: 541.93	Hydrophilic surface: 123.311

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.