MMsINC Database Search


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MMsINC code: MMs01382275

Type: Neutral
Formula: C₂₄H₂₅FN₂O₃S

SMILES:

S(=O)(=O)(N(CCC(=O)Nc1ccc(F)cc1C)c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C24H25FN2O3S/c1-17-4-9-21(10-5-17)27(31(29,30)22-11-6-18(2)7-12-22)15-14-24(28)26-23-13-8-20(25)16-19(23)3/h4-13,16H,14-15H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.567 kcal/mol

Physical Properties
Molecular Weight: 440.539 g/mol	logS: -6.40394	SlogP: 4.97506	Reactive groups: 0

Topological Properties
Globularity: 0.0571219	Sterimol/B1: 2.18958	Sterimol/B2: 2.30171	Sterimol/B3: 5.44314
Sterimol/B4: 11.3829	Sterimol/L: 18.097

Surface and Volume Properties
Accessible surface: 716.96	Positive charged surface: 384.191	Negative charged surface: 332.769	Volume: 409.375
Hydrophobic surface: 635.042	Hydrophilic surface: 81.918

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.