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MMsINC code: MMs01398869

Type: Tautomer
Formula: C₂₄H₂₄N₄O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C24H24N4O3S/c29-24(27-16-14-26(15-17-27)23-10-3-4-12-25-23)20-7-5-8-21(18-20)32(30,31)28-13-11-19-6-1-2-9-22(19)28/h1-10,12,18H,11,13-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.166 kcal/mol

Physical Properties
Molecular Weight: 448.547 g/mol	logS: -4.27002	SlogP: 2.79537	Reactive groups: 0

Topological Properties
Globularity: 0.149536	Sterimol/B1: 2.4348	Sterimol/B2: 3.23549	Sterimol/B3: 5.46187
Sterimol/B4: 9.31073	Sterimol/L: 16.3766

Surface and Volume Properties
Accessible surface: 700.846	Positive charged surface: 444.55	Negative charged surface: 256.296	Volume: 407.625
Hydrophobic surface: 593.443	Hydrophilic surface: 107.403

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs01398868
ENAMINE-ZINC03366390