MMsINC Database Search


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MMsINC code: MMs03135857

Type: Neutral
Formula: C₂₀H₂₀N₂O₂S₂

SMILES:

S(Nc1ccccc1)(=NS(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C20H20N2O2S2/c1-16-8-12-19(13-9-16)25(21-18-6-4-3-5-7-18)22-26(23,24)20-14-10-17(2)11-15-20/h3-15H,1-2H3,(H,21,22)/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.51 kcal/mol

Physical Properties
Molecular Weight: 384.524 g/mol	logS: -6.79616	SlogP: 4.98534	Reactive groups: 0

Topological Properties
Globularity: 0.149884	Sterimol/B1: 2.40068	Sterimol/B2: 3.02749	Sterimol/B3: 4.74676
Sterimol/B4: 10.8672	Sterimol/L: 15.6376

Surface and Volume Properties
Accessible surface: 639.297	Positive charged surface: 361.51	Negative charged surface: 277.787	Volume: 355
Hydrophobic surface: 594.774	Hydrophilic surface: 44.523

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 3	Basic groups: 1
Chiral centers: 0

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.