MMsINC Database Search


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MMsINC code: MMs01082515

Type: Neutral
Formula: C₂₃H₂₃N₃O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)-c1nc2n(c1)C=CC=C2)c1ccc(OCCCC)cc1

InChI:

InChI=1/C23H23N3O3S/c1-2-3-16-29-20-11-13-21(14-12-20)30(27,28)25-19-9-7-18(8-10-19)22-17-26-15-5-4-6-23(26)24-22/h4-15,17,25H,2-3,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.409 kcal/mol

Physical Properties
Molecular Weight: 421.521 g/mol	logS: -5.76732	SlogP: 5.0273	Reactive groups: 0

Topological Properties
Globularity: 0.0421465	Sterimol/B1: 2.97268	Sterimol/B2: 3.50619	Sterimol/B3: 3.93151
Sterimol/B4: 10.4699	Sterimol/L: 20.2189

Surface and Volume Properties
Accessible surface: 716.366	Positive charged surface: 423.535	Negative charged surface: 292.831	Volume: 395.875
Hydrophobic surface: 574.087	Hydrophilic surface: 142.279

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.