MMsINC Database Search


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MMsINC code: MMs00190128

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S₂

SMILES:

s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)CSc1oc2c(n1)cccc2

InChI:

InChI=1/C20H20N2O4S2/c1-2-25-19(24)17-12-7-3-6-10-15(12)28-18(17)22-16(23)11-27-20-21-13-8-4-5-9-14(13)26-20/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5346 kcal/mol

Physical Properties
Molecular Weight: 416.522 g/mol	logS: -7.39722	SlogP: 4.67554	Reactive groups: 0

Topological Properties
Globularity: 0.0186434	Sterimol/B1: 2.12332	Sterimol/B2: 2.51693	Sterimol/B3: 4.64595
Sterimol/B4: 9.99589	Sterimol/L: 20.5161

Surface and Volume Properties
Accessible surface: 699.659	Positive charged surface: 431.284	Negative charged surface: 268.375	Volume: 368.375
Hydrophobic surface: 526.638	Hydrophilic surface: 173.021

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.