MMsINC Database Search


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MMsINC code: MMs01149914

Type: Neutral
Formula: C₁₇H₂₀FNO₃S

SMILES:

S1CC(N(C(=O)c2cc(F)ccc2)C1C1CCCCC1)C(O)=O

InChI:

InChI=1/C17H20FNO3S/c18-13-8-4-7-12(9-13)15(20)19-14(17(21)22)10-23-16(19)11-5-2-1-3-6-11/h4,7-9,11,14,16H,1-3,5-6,10H2,(H,21,22)/t14-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.197 kcal/mol

Physical Properties
Molecular Weight: 337.415 g/mol	logS: -4.91166	SlogP: 3.3743	Reactive groups: 0

Topological Properties
Globularity: 0.104363	Sterimol/B1: 2.49636	Sterimol/B2: 3.07684	Sterimol/B3: 3.79326
Sterimol/B4: 8.07926	Sterimol/L: 13.8969

Surface and Volume Properties
Accessible surface: 517.531	Positive charged surface: 318.392	Negative charged surface: 199.139	Volume: 299.625
Hydrophobic surface: 404.946	Hydrophilic surface: 112.585

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01149915
COMGENEX-ZINC04589012