MMsINC Database Search


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MMsINC code: MMs02935978

Type: Neutral
Formula: C₂₃H₂₄N₂O₃S₂

SMILES:

S(C)c1cc(NC(=O)c2ccc(N(S(=O)(=O)C)Cc3ccccc3C)cc2)ccc1

InChI:

InChI=1/C23H24N2O3S2/c1-17-7-4-5-8-19(17)16-25(30(3,27)28)21-13-11-18(12-14-21)23(26)24-20-9-6-10-22(15-20)29-2/h4-15H,16H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.384 kcal/mol

Physical Properties
Molecular Weight: 440.588 g/mol	logS: -6.53165	SlogP: 5.20182	Reactive groups: 0

Topological Properties
Globularity: 0.0761893	Sterimol/B1: 2.62747	Sterimol/B2: 4.28095	Sterimol/B3: 4.49909
Sterimol/B4: 7.28275	Sterimol/L: 20.5085

Surface and Volume Properties
Accessible surface: 683.793	Positive charged surface: 354.702	Negative charged surface: 329.091	Volume: 406.625
Hydrophobic surface: 539.494	Hydrophilic surface: 144.299

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

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Ions/Tautomers related molecules: no related molecules available.