MMsINC Database Search


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MMsINC code: MMs00915585

Type: Neutral
Formula: C₂₃H₂₃NO₃S₂

SMILES:

S1CCN(S(=O)(=O)c2ccc(cc2)C)C1c1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C23H23NO3S2/c1-18-7-13-22(14-8-18)29(25,26)24-15-16-28-23(24)20-9-11-21(12-10-20)27-17-19-5-3-2-4-6-19/h2-14,23H,15-17H2,1H3/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.916 kcal/mol

Physical Properties
Molecular Weight: 425.573 g/mol	logS: -6.37999	SlogP: 5.37222	Reactive groups: 0

Topological Properties
Globularity: 0.05413	Sterimol/B1: 2.40656	Sterimol/B2: 4.10746	Sterimol/B3: 4.62781
Sterimol/B4: 8.38095	Sterimol/L: 21.12

Surface and Volume Properties
Accessible surface: 697.407	Positive charged surface: 387.117	Negative charged surface: 310.289	Volume: 400.125
Hydrophobic surface: 605.833	Hydrophilic surface: 91.574

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.