MMsINC Database Search


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MMsINC code: MMs00132760

Type: Neutral
Formula: C₁₇H₂₁N₃O₃S

SMILES:

S(CC(=O)Nc1c(OCC)cccc1OCC)c1nc(ccn1)C

InChI:

InChI=1/C17H21N3O3S/c1-4-22-13-7-6-8-14(23-5-2)16(13)20-15(21)11-24-17-18-10-9-12(3)19-17/h6-10H,4-5,11H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6518 kcal/mol

Physical Properties
Molecular Weight: 347.439 g/mol	logS: -4.97588	SlogP: 3.31322	Reactive groups: 0

Topological Properties
Globularity: 0.0524511	Sterimol/B1: 2.35982	Sterimol/B2: 3.8929	Sterimol/B3: 3.99345
Sterimol/B4: 12.0025	Sterimol/L: 17.3963

Surface and Volume Properties
Accessible surface: 655.627	Positive charged surface: 449.591	Negative charged surface: 206.037	Volume: 332.625
Hydrophobic surface: 502.903	Hydrophilic surface: 152.724

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.