MMsINC Database Search


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MMsINC code: MMs03615329

Type: Neutral
Formula: C₁₉H₂₁N₃O₂S

SMILES:

S(Cc1cccnc1)C1=NCCN1C(=O)Cc1ccc(OCC)cc1

InChI:

InChI=1/C19H21N3O2S/c1-2-24-17-7-5-15(6-8-17)12-18(23)22-11-10-21-19(22)25-14-16-4-3-9-20-13-16/h3-9,13H,2,10-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4737 kcal/mol

Physical Properties
Molecular Weight: 355.462 g/mol	logS: -4.0526	SlogP: 3.42077	Reactive groups: 0

Topological Properties
Globularity: 0.0636932	Sterimol/B1: 3.62824	Sterimol/B2: 4.35717	Sterimol/B3: 5.36214
Sterimol/B4: 7.44858	Sterimol/L: 17.1469

Surface and Volume Properties
Accessible surface: 645.96	Positive charged surface: 466.48	Negative charged surface: 179.479	Volume: 340.125
Hydrophobic surface: 536.35	Hydrophilic surface: 109.61

Pharmacophoric Properties
Hydrogen bond donors: 0	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.