MMsINC Database Search


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MMsINC code: MMs00186481

Type: Neutral
Formula: C₂₃H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)c1ccc(cc1)C(=O)NCCc1ccccc1)C

InChI:

InChI=1/C23H24N2O3S/c1-29(27,28)25(18-20-10-6-3-7-11-20)22-14-12-21(13-15-22)23(26)24-17-16-19-8-4-2-5-9-19/h2-15H,16-18H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9011 kcal/mol

Physical Properties
Molecular Weight: 408.522 g/mol	logS: -5.04184	SlogP: 3.89167	Reactive groups: 0

Topological Properties
Globularity: 0.0463615	Sterimol/B1: 2.61299	Sterimol/B2: 3.34931	Sterimol/B3: 5.1889
Sterimol/B4: 7.2945	Sterimol/L: 20.6982

Surface and Volume Properties
Accessible surface: 682.956	Positive charged surface: 380.051	Negative charged surface: 302.905	Volume: 395.375
Hydrophobic surface: 570.441	Hydrophilic surface: 112.515

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.