MMsINC Database Search


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MMsINC code: MMs01569304

Type: Neutral
Formula: C₁₉H₂₇N₃O₂S

SMILES:

S(CC(=O)NC(CC)CC)C1=Nc2c(cccc2)C(=O)N1C(CC)C

InChI:

InChI=1/C19H27N3O2S/c1-5-13(4)22-18(24)15-10-8-9-11-16(15)21-19(22)25-12-17(23)20-14(6-2)7-3/h8-11,13-14H,5-7,12H2,1-4H3,(H,20,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9009 kcal/mol

Physical Properties
Molecular Weight: 361.51 g/mol	logS: -5.22002	SlogP: 3.9664	Reactive groups: 0

Topological Properties
Globularity: 0.108723	Sterimol/B1: 2.36917	Sterimol/B2: 3.11825	Sterimol/B3: 6.79247
Sterimol/B4: 8.93566	Sterimol/L: 15.8607

Surface and Volume Properties
Accessible surface: 643.764	Positive charged surface: 428.368	Negative charged surface: 215.396	Volume: 361
Hydrophobic surface: 494.886	Hydrophilic surface: 148.878

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.