MMsINC Database Search


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MMsINC code: MMs00873151

Type: Neutral
Formula: C₂₁H₂₃N₃OS

SMILES:

S(Cc1ccccc1)c1nc2c(n1CC(=O)N1CCCCC1)cccc2

InChI:

InChI=1/C21H23N3OS/c25-20(23-13-7-2-8-14-23)15-24-19-12-6-5-11-18(19)22-21(24)26-16-17-9-3-1-4-10-17/h1,3-6,9-12H,2,7-8,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3413 kcal/mol

Physical Properties
Molecular Weight: 365.501 g/mol	logS: -5.91036	SlogP: 4.8739	Reactive groups: 0

Topological Properties
Globularity: 0.0869526	Sterimol/B1: 2.74653	Sterimol/B2: 3.64774	Sterimol/B3: 3.79564
Sterimol/B4: 10.53	Sterimol/L: 16.3549

Surface and Volume Properties
Accessible surface: 654.562	Positive charged surface: 417.114	Negative charged surface: 237.448	Volume: 361.25
Hydrophobic surface: 585.551	Hydrophilic surface: 69.011

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.