MMsINC Database Search


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MMsINC code: MMs03076084

Type: Neutral
Formula: C₂₀H₂₉NO₄S₂

SMILES:

S(C(=O)C)CC(Cc1ccccc1C)C(=O)NC(CCSC)C(OCC)=O

InChI:

InChI=1/C20H29NO4S2/c1-5-25-20(24)18(10-11-26-4)21-19(23)17(13-27-15(3)22)12-16-9-7-6-8-14(16)2/h6-9,17-18H,5,10-13H2,1-4H3,(H,21,23)/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1446 kcal/mol

Physical Properties
Molecular Weight: 411.587 g/mol	logS: -5.13846	SlogP: 3.23439	Reactive groups: 0

Topological Properties
Globularity: 0.0600317	Sterimol/B1: 2.9679	Sterimol/B2: 3.62696	Sterimol/B3: 3.78846
Sterimol/B4: 10.5259	Sterimol/L: 17.1385

Surface and Volume Properties
Accessible surface: 709.279	Positive charged surface: 440.515	Negative charged surface: 268.764	Volume: 396.25
Hydrophobic surface: 547.257	Hydrophilic surface: 162.022

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.