MMsINC Database Search


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MMsINC code: MMs00318739

Type: Neutral
Formula: C₁₇H₂₁N₃OS

SMILES:

s1cccc1CNC(=O)c1ccc(nc1)N1CC(CCC1)C

InChI:

InChI=1/C17H21N3OS/c1-13-4-2-8-20(12-13)16-7-6-14(10-18-16)17(21)19-11-15-5-3-9-22-15/h3,5-7,9-10,13H,2,4,8,11-12H2,1H3,(H,19,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7564 kcal/mol

Physical Properties
Molecular Weight: 315.441 g/mol	logS: -3.04203	SlogP: 3.5758	Reactive groups: 0

Topological Properties
Globularity: 0.0331771	Sterimol/B1: 2.00326	Sterimol/B2: 2.87131	Sterimol/B3: 4.37858
Sterimol/B4: 7.85091	Sterimol/L: 16.918

Surface and Volume Properties
Accessible surface: 583.204	Positive charged surface: 381.049	Negative charged surface: 202.155	Volume: 310.5
Hydrophobic surface: 493.87	Hydrophilic surface: 89.334

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.