MMsINC Database Search


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MMsINC code: MMs00562928

Type: Neutral
Formula: C₂₂H₁₉FN₂O₃S

SMILES:

S(C)c1ccc(cc1)C(Nc1ccc([N+](=O)[O-])cc1)CC(=O)c1ccc(F)cc1

InChI:

InChI=1/C22H19FN2O3S/c1-29-20-12-4-15(5-13-20)21(14-22(26)16-2-6-17(23)7-3-16)24-18-8-10-19(11-9-18)25(27)28/h2-13,21,24H,14H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.214 kcal/mol

Physical Properties
Molecular Weight: 410.469 g/mol	logS: -7.03702	SlogP: 5.9775	Reactive groups: 0

Topological Properties
Globularity: 0.110671	Sterimol/B1: 2.2753	Sterimol/B2: 2.9914	Sterimol/B3: 5.26616
Sterimol/B4: 12.4812	Sterimol/L: 16.0013

Surface and Volume Properties
Accessible surface: 670.214	Positive charged surface: 302.881	Negative charged surface: 367.332	Volume: 373.125
Hydrophobic surface: 515.228	Hydrophilic surface: 154.986

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.