MMsINC Database Search


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MMsINC code: MMs00205597

Type: Neutral
Formula: C₂₃H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1cccnc1)c1cc(ccc1OC)C)c1ccc(cc1)C

InChI:

InChI=1/C23H25N3O4S/c1-17-6-9-20(10-7-17)31(28,29)26(21-13-18(2)8-11-22(21)30-3)16-23(27)25-15-19-5-4-12-24-14-19/h4-14H,15-16H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.389 kcal/mol

Physical Properties
Molecular Weight: 439.536 g/mol	logS: -4.80285	SlogP: 3.48514	Reactive groups: 0

Topological Properties
Globularity: 0.0903929	Sterimol/B1: 2.30576	Sterimol/B2: 4.03615	Sterimol/B3: 4.88675
Sterimol/B4: 11.0603	Sterimol/L: 17.8524

Surface and Volume Properties
Accessible surface: 708.906	Positive charged surface: 466.211	Negative charged surface: 242.696	Volume: 412.125
Hydrophobic surface: 603.691	Hydrophilic surface: 105.215

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.