MMsINC Database Search


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MMsINC code: MMs00871771

Type: Neutral
Formula: C₂₅H₂₃NO₃S

SMILES:

S(Cc1n(c2c(cc(O)cc2)c1C(OCC)=O)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C25H23NO3S/c1-2-29-25(28)24-21-15-19(27)13-14-22(21)26(16-18-9-5-3-6-10-18)23(24)17-30-20-11-7-4-8-12-20/h3-15,27H,2,16-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.222 kcal/mol

Physical Properties
Molecular Weight: 417.529 g/mol	logS: -6.6259	SlogP: 6.397	Reactive groups: 0

Topological Properties
Globularity: 0.186066	Sterimol/B1: 2.5014	Sterimol/B2: 2.5422	Sterimol/B3: 6.35778
Sterimol/B4: 11.1524	Sterimol/L: 16.67

Surface and Volume Properties
Accessible surface: 685.662	Positive charged surface: 384.641	Negative charged surface: 295.891	Volume: 404.375
Hydrophobic surface: 553.257	Hydrophilic surface: 132.405

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.