MMsINC Database Search


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MMsINC code: MMs01364957

Type: Neutral
Formula: C₂₃H₂₄N₄O₄S

SMILES:

S(=O)(=O)(Nc1ccccc1OC)c1ccc(cc1)C(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C23H24N4O4S/c1-31-21-7-3-2-6-20(21)25-32(29,30)19-11-9-18(10-12-19)23(28)27-16-14-26(15-17-27)22-8-4-5-13-24-22/h2-13,25H,14-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.076 kcal/mol

Physical Properties
Molecular Weight: 452.535 g/mol	logS: -4.06095	SlogP: 2.8534	Reactive groups: 0

Topological Properties
Globularity: 0.125975	Sterimol/B1: 2.16973	Sterimol/B2: 3.63633	Sterimol/B3: 5.76797
Sterimol/B4: 9.32773	Sterimol/L: 16.0278

Surface and Volume Properties
Accessible surface: 710.774	Positive charged surface: 468.68	Negative charged surface: 242.094	Volume: 410.375
Hydrophobic surface: 572.132	Hydrophilic surface: 138.642

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.