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NCID-ZINC01873071

MMsINC code: MMs02376984

Type: Neutral
Formula: C₂₆H₂₆N₂O₄S

SMILES:

S(C(c1ccccc1)c1ccccc1)CC(NC(=O)C(NC(=O)c1ccccc1)C)C(O)=O

InChI:

InChI=1/C26H26N2O4S/c1-18(27-25(30)21-15-9-4-10-16-21)24(29)28-22(26(31)32)17-33-23(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-16,18,22-23H,17H2,1H3,(H,27,30)(H,28,29)(H,31,32)/t18-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.324 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 462.57 g/mol	logS: -6.55431	SlogP: 3.9926	Reactive groups: 0

Topological Properties
Globularity: 0.0891906	Sterimol/B1: 2.03641	Sterimol/B2: 5.85067	Sterimol/B3: 7.4655
Sterimol/B4: 7.96997	Sterimol/L: 19.781

Surface and Volume Properties
Accessible surface: 783.821	Positive charged surface: 435.338	Negative charged surface: 348.483	Volume: 442.875
Hydrophobic surface: 602.453	Hydrophilic surface: 181.368

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02376985
NCID-ZINC01873071