MMsINC Database Search


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MMsINC code: MMs02725811

Type: Neutral
Formula: C₂₁H₂₁N₃O₂S₂

SMILES:

S(=O)(=O)(N(CC)c1ccccc1)c1ccc(NC(=S)Nc2ccccc2)cc1

InChI:

InChI=1/C21H21N3O2S2/c1-2-24(19-11-7-4-8-12-19)28(25,26)20-15-13-18(14-16-20)23-21(27)22-17-9-5-3-6-10-17/h3-16H,2H2,1H3,(H2,22,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.542 kcal/mol

Physical Properties
Molecular Weight: 411.55 g/mol	logS: -6.53332	SlogP: 4.7107	Reactive groups: 0

Topological Properties
Globularity: 0.0523702	Sterimol/B1: 2.16449	Sterimol/B2: 2.67863	Sterimol/B3: 6.13595
Sterimol/B4: 6.6379	Sterimol/L: 20.1374

Surface and Volume Properties
Accessible surface: 654.007	Positive charged surface: 353.143	Negative charged surface: 300.864	Volume: 377.5
Hydrophobic surface: 495.023	Hydrophilic surface: 158.984

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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.