MMsINC Database Search


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MMsINC code: MMs03028595

Type: Neutral
Formula: C₂₁H₁₆FNO₃S

SMILES:

S1C(Cc2cc3c(cc(OCc4ccccc4F)cc3)cc2)C(=O)NC1=O

InChI:

InChI=1/C21H16FNO3S/c22-18-4-2-1-3-16(18)12-26-17-8-7-14-9-13(5-6-15(14)11-17)10-19-20(24)23-21(25)27-19/h1-9,11,19H,10,12H2,(H,23,24,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8748 kcal/mol

Physical Properties
Molecular Weight: 381.427 g/mol	logS: -7.16761	SlogP: 4.71837	Reactive groups: 0

Topological Properties
Globularity: 0.0177431	Sterimol/B1: 2.71297	Sterimol/B2: 3.46448	Sterimol/B3: 3.55351
Sterimol/B4: 6.17486	Sterimol/L: 20.0704

Surface and Volume Properties
Accessible surface: 621.293	Positive charged surface: 302.487	Negative charged surface: 307.735	Volume: 339.125
Hydrophobic surface: 454.466	Hydrophilic surface: 166.827

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.