MMsINC Database Search


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MMsINC code: MMs00667187

Type: Neutral
Formula: C₁₉H₂₃N₃O₃S

SMILES:

S=C(N1CCOCC1)c1c2c(n(c1)CC(=O)N1CCOCC1)cccc2

InChI:

InChI=1/C19H23N3O3S/c23-18(20-5-9-24-10-6-20)14-22-13-16(15-3-1-2-4-17(15)22)19(26)21-7-11-25-12-8-21/h1-4,13H,5-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.089 kcal/mol

Physical Properties
Molecular Weight: 373.477 g/mol	logS: -3.73037	SlogP: 1.7742	Reactive groups: 0

Topological Properties
Globularity: 0.0853272	Sterimol/B1: 2.7093	Sterimol/B2: 4.53263	Sterimol/B3: 4.74041
Sterimol/B4: 8.03882	Sterimol/L: 16.9163

Surface and Volume Properties
Accessible surface: 625.355	Positive charged surface: 447.62	Negative charged surface: 174.968	Volume: 351
Hydrophobic surface: 508.992	Hydrophilic surface: 116.363

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.