MMsINC Database Search


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MMsINC code: MMs01010440

Type: Neutral
Formula: C₂₃H₂₃N₃O₃S

SMILES:

S(=O)(=O)(Nc1cc(ccc1C)-c1nc2n(c1)C=CC(=C2)C)c1cc(C)c(OC)cc1

InChI:

InChI=1/C23H23N3O3S/c1-15-9-10-26-14-21(24-23(26)11-15)18-6-5-16(2)20(13-18)25-30(27,28)19-7-8-22(29-4)17(3)12-19/h5-14,25H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1126 kcal/mol

Physical Properties
Molecular Weight: 421.521 g/mol	logS: -5.37446	SlogP: 4.86394	Reactive groups: 0

Topological Properties
Globularity: 0.138767	Sterimol/B1: 4.03203	Sterimol/B2: 4.1148	Sterimol/B3: 5.24566
Sterimol/B4: 8.16571	Sterimol/L: 16.5905

Surface and Volume Properties
Accessible surface: 680.82	Positive charged surface: 401.639	Negative charged surface: 279.181	Volume: 396.125
Hydrophobic surface: 578.316	Hydrophilic surface: 102.504

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.