MMsINC Database Search


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MMsINC code: MMs00379195

Type: Neutral
Formula: C₁₈H₁₉N₃O₂S

SMILES:

s1c2nc3cc(OC)ccc3cc2c(N)c1C(=O)NC1CCCC1

InChI:

InChI=1/C18H19N3O2S/c1-23-12-7-6-10-8-13-15(19)16(24-18(13)21-14(10)9-12)17(22)20-11-4-2-3-5-11/h6-9,11H,2-5,19H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2781 kcal/mol

Physical Properties
Molecular Weight: 341.435 g/mol	logS: -5.26458	SlogP: 3.7127	Reactive groups: 0

Topological Properties
Globularity: 0.0215277	Sterimol/B1: 3.05418	Sterimol/B2: 3.35886	Sterimol/B3: 3.64601
Sterimol/B4: 5.8418	Sterimol/L: 19.6465

Surface and Volume Properties
Accessible surface: 591.927	Positive charged surface: 382.633	Negative charged surface: 197.352	Volume: 316.5
Hydrophobic surface: 476.171	Hydrophilic surface: 115.756

Pharmacophoric Properties
Hydrogen bond donors: 2	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.