MMsINC Database Search


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MMsINC code: MMs00985695

Type: Neutral
Formula: C₂₀H₂₈N₂O₄S₂

SMILES:

S(=O)(=O)(Cc1nc(oc1C)-c1ccccc1C)CC(=O)NCCCSCCC

InChI:

InChI=1/C20H28N2O4S2/c1-4-11-27-12-7-10-21-19(23)14-28(24,25)13-18-16(3)26-20(22-18)17-9-6-5-8-15(17)2/h5-6,8-9H,4,7,10-14H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8205 kcal/mol

Physical Properties
Molecular Weight: 424.586 g/mol	logS: -5.80523	SlogP: 3.78914	Reactive groups: 0

Topological Properties
Globularity: 0.0334679	Sterimol/B1: 3.48563	Sterimol/B2: 3.81647	Sterimol/B3: 4.66718
Sterimol/B4: 6.61611	Sterimol/L: 25.4666

Surface and Volume Properties
Accessible surface: 769.5	Positive charged surface: 504.294	Negative charged surface: 265.207	Volume: 403.25
Hydrophobic surface: 604.008	Hydrophilic surface: 165.492

Pharmacophoric Properties
Hydrogen bond donors: 1	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.