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MMsINC code: MMs00026673

Type: Ionized
Formula: C₁₅H₁₇FNO₃S₂-

SMILES:

S(Cc1ccc(F)cc1)C1CCN(C(=O)CSC)C1C(=O)[O-]

InChI:

InChI=1/C15H18FNO3S2/c1-21-9-13(18)17-7-6-12(14(17)15(19)20)22-8-10-2-4-11(16)5-3-10/h2-5,12,14H,6-9H2,1H3,(H,19,20)/p-1/t12-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7502 kcal/mol

Physical Properties
Molecular Weight: 342.435 g/mol	logS: -4.31066	SlogP: 1.4077	Reactive groups: 0

Topological Properties
Globularity: 0.0367577	Sterimol/B1: 3.10902	Sterimol/B2: 3.33762	Sterimol/B3: 3.38627
Sterimol/B4: 6.02843	Sterimol/L: 19.4627

Surface and Volume Properties
Accessible surface: 580.979	Positive charged surface: 297.283	Negative charged surface: 283.696	Volume: 303.125
Hydrophobic surface: 406.424	Hydrophilic surface: 174.555

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00026672
ANALYTICONDISCOVERY-ZINC03839586