MMsINC Database Search


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MMsINC code: MMs02530433

Type: Neutral
Formula: C₂₄H₂₆N₄O₄S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C(=O)N1CCN(CC1)c1ncccc1)c1ccc(OC)cc1

InChI:

InChI=1/C24H26N4O4S/c1-32-21-9-11-22(12-10-21)33(30,31)26-18-19-5-7-20(8-6-19)24(29)28-16-14-27(15-17-28)23-4-2-3-13-25-23/h2-13,26H,14-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.234 kcal/mol

Physical Properties
Molecular Weight: 466.562 g/mol	logS: -4.00499	SlogP: 2.7975	Reactive groups: 0

Topological Properties
Globularity: 0.0422847	Sterimol/B1: 3.08856	Sterimol/B2: 4.5076	Sterimol/B3: 5.12739
Sterimol/B4: 5.94979	Sterimol/L: 22.9876

Surface and Volume Properties
Accessible surface: 763.815	Positive charged surface: 502.537	Negative charged surface: 261.278	Volume: 431.5
Hydrophobic surface: 612.654	Hydrophilic surface: 151.161

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.