MMsINC Database Search


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MMsINC code: MMs01625756

Type: Neutral
Formula: C₂₀H₂₀N₂O₃S₂

SMILES:

s1cccc1C(NC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)C

InChI:

InChI=1/C20H20N2O3S2/c1-15(19-9-6-14-26-19)21-20(23)16-10-12-18(13-11-16)27(24,25)22(2)17-7-4-3-5-8-17/h3-15H,1-2H3,(H,21,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1738 kcal/mol

Physical Properties
Molecular Weight: 400.523 g/mol	logS: -5.17021	SlogP: 4.1597	Reactive groups: 0

Topological Properties
Globularity: 0.0882229	Sterimol/B1: 2.52115	Sterimol/B2: 3.45608	Sterimol/B3: 6.01261
Sterimol/B4: 6.54559	Sterimol/L: 18.3728

Surface and Volume Properties
Accessible surface: 655.335	Positive charged surface: 344.259	Negative charged surface: 311.076	Volume: 367.125
Hydrophobic surface: 553.068	Hydrophilic surface: 102.267

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.