MMsINC Database Search


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MMsINC code: MMs02201390

Type: Neutral
Formula: C₂₄H₂₉N₃O₄S₂

SMILES:

S(=O)(=O)(NCCN(CCNS(=O)(=O)c1ccc(cc1)C)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C24H29N3O4S2/c1-20-8-12-23(13-9-20)32(28,29)25-16-18-27(22-6-4-3-5-7-22)19-17-26-33(30,31)24-14-10-21(2)11-15-24/h3-15,25-26H,16-19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2178 kcal/mol

Physical Properties
Molecular Weight: 487.645 g/mol	logS: -5.52477	SlogP: 3.06684	Reactive groups: 0

Topological Properties
Globularity: 0.0652563	Sterimol/B1: 2.98482	Sterimol/B2: 4.81211	Sterimol/B3: 4.82844
Sterimol/B4: 6.90901	Sterimol/L: 21.2742

Surface and Volume Properties
Accessible surface: 798.885	Positive charged surface: 435.415	Negative charged surface: 363.471	Volume: 455.5
Hydrophobic surface: 623.535	Hydrophilic surface: 175.35

Pharmacophoric Properties
Hydrogen bond donors: 2	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.