MMsINC Database Search


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MMsINC code: MMs00420762

Type: Neutral
Formula: C₂₀H₁₇NO₃S₂

SMILES:

[S+](=O)(N=S(=O)([O-])c1ccccc1)(\C=C\c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H17NO3S2/c22-25(19-12-6-2-7-13-19,17-16-18-10-4-1-5-11-18)21-26(23,24)20-14-8-3-9-15-20/h1-17H/b17-16+/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4092 kcal/mol

Physical Properties
Molecular Weight: 383.492 g/mol	logS: -5.63641	SlogP: 4.6784	Reactive groups: 0

Topological Properties
Globularity: 0.0960033	Sterimol/B1: 2.82389	Sterimol/B2: 3.24237	Sterimol/B3: 4.9485
Sterimol/B4: 9.49574	Sterimol/L: 16.8745

Surface and Volume Properties
Accessible surface: 626.205	Positive charged surface: 292.425	Negative charged surface: 333.781	Volume: 344.875
Hydrophobic surface: 556.288	Hydrophilic surface: 69.917

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 3	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.