MMsINC Database Search


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MMsINC code: MMs02075460

Type: Neutral
Formula: C₁₈H₁₇FN₂O₃S

SMILES:

S(=O)(=O)(Nc1cc2c3N(CCCc3c1)C(=O)C2C)c1ccc(F)cc1

InChI:

InChI=1/C18H17FN2O3S/c1-11-16-10-14(9-12-3-2-8-21(17(12)16)18(11)22)20-25(23,24)15-6-4-13(19)5-7-15/h4-7,9-11,20H,2-3,8H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0946 kcal/mol

Physical Properties
Molecular Weight: 360.409 g/mol	logS: -4.20908	SlogP: 3.02277	Reactive groups: 0

Topological Properties
Globularity: 0.263223	Sterimol/B1: 2.28946	Sterimol/B2: 4.69023	Sterimol/B3: 4.79717
Sterimol/B4: 7.93873	Sterimol/L: 12.8557

Surface and Volume Properties
Accessible surface: 552.584	Positive charged surface: 319.155	Negative charged surface: 233.429	Volume: 310
Hydrophobic surface: 411.232	Hydrophilic surface: 141.352

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.