MMsINC Database Search


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MMsINC code: MMs00862681

Type: Neutral
Formula: C₂₁H₂₀N₂O₂S₂

SMILES:

S(C)c1ccc(cc1)C1Nc2c(S(=O)(=O)N1Cc1ccccc1)cccc2

InChI:

InChI=1/C21H20N2O2S2/c1-26-18-13-11-17(12-14-18)21-22-19-9-5-6-10-20(19)27(24,25)23(21)15-16-7-3-2-4-8-16/h2-14,21-22H,15H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3184 kcal/mol

Physical Properties
Molecular Weight: 396.535 g/mol	logS: -5.68167	SlogP: 5.0856	Reactive groups: 0

Topological Properties
Globularity: 0.175563	Sterimol/B1: 2.77623	Sterimol/B2: 3.71329	Sterimol/B3: 4.51917
Sterimol/B4: 8.35872	Sterimol/L: 16.9142

Surface and Volume Properties
Accessible surface: 607.685	Positive charged surface: 325.379	Negative charged surface: 282.306	Volume: 364.125
Hydrophobic surface: 509.499	Hydrophilic surface: 98.186

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.