MMsINC Database Search


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MMsINC code: MMs00643154

Type: Neutral
Formula: C₂₀H₁₉N₃O₃S₂

SMILES:

s1c2CCCc2c2c1nc(nc2SCC(=O)Nc1cc2OCCOc2cc1)C

InChI:

InChI=1/C20H19N3O3S2/c1-11-21-19(18-13-3-2-4-16(13)28-20(18)22-11)27-10-17(24)23-12-5-6-14-15(9-12)26-8-7-25-14/h5-6,9H,2-4,7-8,10H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.49 kcal/mol

Physical Properties
Molecular Weight: 413.522 g/mol	logS: -6.69724	SlogP: 3.99036	Reactive groups: 0

Topological Properties
Globularity: 0.0213258	Sterimol/B1: 1.98916	Sterimol/B2: 3.06114	Sterimol/B3: 3.5535
Sterimol/B4: 10.3296	Sterimol/L: 19.6143

Surface and Volume Properties
Accessible surface: 672.453	Positive charged surface: 455.326	Negative charged surface: 212.09	Volume: 365.375
Hydrophobic surface: 547.138	Hydrophilic surface: 125.315

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.