MMsINC Database Search


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MMsINC code: MMs01481095

Type: Neutral
Formula: C₂₀H₁₉N₃O₄S₂

SMILES:

S1CC(=O)N(CCNC(=O)COC(=O)c2c3CCCc3nc3c2cccc3)C1=S

InChI:

InChI=1/C20H19N3O4S2/c24-16(21-8-9-23-17(25)11-29-20(23)28)10-27-19(26)18-12-4-1-2-6-14(12)22-15-7-3-5-13(15)18/h1-2,4,6H,3,5,7-11H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9772 kcal/mol

Physical Properties
Molecular Weight: 429.521 g/mol	logS: -6.00516	SlogP: 1.85674	Reactive groups: 0

Topological Properties
Globularity: 0.0455058	Sterimol/B1: 2.47031	Sterimol/B2: 3.88708	Sterimol/B3: 4.00879
Sterimol/B4: 9.4492	Sterimol/L: 18.7652

Surface and Volume Properties
Accessible surface: 704.46	Positive charged surface: 387.835	Negative charged surface: 311.09	Volume: 374
Hydrophobic surface: 447.346	Hydrophilic surface: 257.114

Pharmacophoric Properties
Hydrogen bond donors: 1	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.