MMsINC Database Search


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MMsINC code: MMs02058844

Type: Neutral
Formula: C₂₀H₁₈FNO₃S₂

SMILES:

s1cccc1C(S(=O)(=O)c1ccc(F)cc1)CNC(=O)c1ccc(cc1)C

InChI:

InChI=1/C20H18FNO3S2/c1-14-4-6-15(7-5-14)20(23)22-13-19(18-3-2-12-26-18)27(24,25)17-10-8-16(21)9-11-17/h2-12,19H,13H2,1H3,(H,22,23)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3891 kcal/mol

Physical Properties
Molecular Weight: 403.498 g/mol	logS: -5.80951	SlogP: 4.23612	Reactive groups: 0

Topological Properties
Globularity: 0.041307	Sterimol/B1: 3.63244	Sterimol/B2: 4.13028	Sterimol/B3: 4.28846
Sterimol/B4: 6.5268	Sterimol/L: 17.0251

Surface and Volume Properties
Accessible surface: 623.172	Positive charged surface: 306.744	Negative charged surface: 316.428	Volume: 355.5
Hydrophobic surface: 547.169	Hydrophilic surface: 76.003

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.