MMsINC Database Search


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MMsINC code: MMs01894068

Type: Neutral
Formula: C₂₃H₂₄N₂O₂S

SMILES:

S(=O)(=O)(N1c2c(cccc2)C(Nc2ccccc2)CC1C)c1ccc(cc1)C

InChI:

InChI=1/C23H24N2O2S/c1-17-12-14-20(15-13-17)28(26,27)25-18(2)16-22(21-10-6-7-11-23(21)25)24-19-8-4-3-5-9-19/h3-15,18,22,24H,16H2,1-2H3/t18-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.709 kcal/mol

Physical Properties
Molecular Weight: 392.523 g/mol	logS: -5.8384	SlogP: 5.23122	Reactive groups: 0

Topological Properties
Globularity: 0.112251	Sterimol/B1: 2.44992	Sterimol/B2: 3.37433	Sterimol/B3: 6.37007
Sterimol/B4: 6.87708	Sterimol/L: 18.1572

Surface and Volume Properties
Accessible surface: 631.421	Positive charged surface: 353.865	Negative charged surface: 277.556	Volume: 373.5
Hydrophobic surface: 556.788	Hydrophilic surface: 74.633

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.