MMsINC Database Search


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MMsINC code: MMs01799692

Type: Neutral
Formula: C₁₉H₁₉N₃O₂S₂

SMILES:

s1c2CCCCc2c2c1ncnc2SCC(=O)Nc1ccccc1OC

InChI:

InChI=1/C19H19N3O2S2/c1-24-14-8-4-3-7-13(14)22-16(23)10-25-18-17-12-6-2-5-9-15(12)26-19(17)21-11-20-18/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0601 kcal/mol

Physical Properties
Molecular Weight: 385.512 g/mol	logS: -7.02095	SlogP: 4.30944	Reactive groups: 0

Topological Properties
Globularity: 0.0210543	Sterimol/B1: 2.38473	Sterimol/B2: 3.79386	Sterimol/B3: 4.82701
Sterimol/B4: 6.64429	Sterimol/L: 17.9684

Surface and Volume Properties
Accessible surface: 634.407	Positive charged surface: 437.187	Negative charged surface: 192.073	Volume: 349.375
Hydrophobic surface: 503.397	Hydrophilic surface: 131.01

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.