MMsINC Database Search


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MMsINC code: MMs02060448

Type: Neutral
Formula: C₁₈H₁₇FN₂O₃S

SMILES:

S(=O)(=O)(Nc1cc(F)c(cc1)C)c1cc2CC(=O)N3CCCc(c1)c23

InChI:

InChI=1/C18H17FN2O3S/c1-11-4-5-14(10-16(11)19)20-25(23,24)15-7-12-3-2-6-21-17(22)9-13(8-15)18(12)21/h4-5,7-8,10,20H,2-3,6,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4685 kcal/mol

Physical Properties
Molecular Weight: 360.409 g/mol	logS: -4.16778	SlogP: 2.77016	Reactive groups: 0

Topological Properties
Globularity: 0.183647	Sterimol/B1: 2.44232	Sterimol/B2: 3.14712	Sterimol/B3: 5.47096
Sterimol/B4: 8.10563	Sterimol/L: 14.1466

Surface and Volume Properties
Accessible surface: 563.033	Positive charged surface: 338.181	Negative charged surface: 224.853	Volume: 313.375
Hydrophobic surface: 433.799	Hydrophilic surface: 129.234

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.