MMsINC Database Search


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MMsINC code: MMs00662218

Type: Neutral
Formula: C₂₀H₂₀N₄O₃S₂

SMILES:

s1c(nnc1SCC(=O)Nc1ccccc1OC)NC(=O)CCc1ccccc1

InChI:

InChI=1/C20H20N4O3S2/c1-27-16-10-6-5-9-15(16)21-18(26)13-28-20-24-23-19(29-20)22-17(25)12-11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,21,26)(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.512 kcal/mol

Physical Properties
Molecular Weight: 428.537 g/mol	logS: -6.90642	SlogP: 3.84877	Reactive groups: 0

Topological Properties
Globularity: 0.0139058	Sterimol/B1: 2.44362	Sterimol/B2: 3.12999	Sterimol/B3: 3.88198
Sterimol/B4: 8.20556	Sterimol/L: 24.9931

Surface and Volume Properties
Accessible surface: 734.63	Positive charged surface: 428.657	Negative charged surface: 305.973	Volume: 387.5
Hydrophobic surface: 550.649	Hydrophilic surface: 183.981

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.