MMsINC Database Search


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MMsINC code: MMs00227563

Type: Neutral
Formula: C₂₁H₁₉N₃O₂S

SMILES:

s1c2cc(ccc2nc1NC(=O)C1CCCCC1)-c1oc2c(n1)cccc2

InChI:

InChI=1/C21H19N3O2S/c25-19(13-6-2-1-3-7-13)24-21-23-16-11-10-14(12-18(16)27-21)20-22-15-8-4-5-9-17(15)26-20/h4-5,8-13H,1-3,6-7H2,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3902 kcal/mol

Physical Properties
Molecular Weight: 377.468 g/mol	logS: -8.04401	SlogP: 5.6233	Reactive groups: 0

Topological Properties
Globularity: 0.0106657	Sterimol/B1: 2.88405	Sterimol/B2: 3.17564	Sterimol/B3: 3.68989
Sterimol/B4: 4.54876	Sterimol/L: 22.0484

Surface and Volume Properties
Accessible surface: 652.563	Positive charged surface: 395.185	Negative charged surface: 257.378	Volume: 349.5
Hydrophobic surface: 547.916	Hydrophilic surface: 104.647

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.