MMsINC Database Search


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MMsINC code: MMs03814334

Type: Neutral
Formula: C₂₁H₂₄FNO₄S

SMILES:

S1(=O)(=O)CC(N(Cc2ccccc2)C(=O)C(Oc2ccccc2F)CC)CC1

InChI:

InChI=1/C21H24FNO4S/c1-2-19(27-20-11-7-6-10-18(20)22)21(24)23(14-16-8-4-3-5-9-16)17-12-13-28(25,26)15-17/h3-11,17,19H,2,12-15H2,1H3/t17-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.184 kcal/mol

Physical Properties
Molecular Weight: 405.49 g/mol	logS: -4.55548	SlogP: 3.4654	Reactive groups: 0

Topological Properties
Globularity: 0.135106	Sterimol/B1: 2.76439	Sterimol/B2: 4.67775	Sterimol/B3: 5.23245
Sterimol/B4: 7.47102	Sterimol/L: 15.5667

Surface and Volume Properties
Accessible surface: 608.347	Positive charged surface: 328.717	Negative charged surface: 279.63	Volume: 366.5
Hydrophobic surface: 492.021	Hydrophilic surface: 116.326

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.