MMsINC Database Search


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MMsINC code: MMs00585658

Type: Neutral
Formula: C₁₇H₁₉N₃OS

SMILES:

s1c2n(nc(c2cc1C(=O)NCC(C)C)C)-c1ccccc1

InChI:

InChI=1/C17H19N3OS/c1-11(2)10-18-16(21)15-9-14-12(3)19-20(17(14)22-15)13-7-5-4-6-8-13/h4-9,11H,10H2,1-3H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6101 kcal/mol

Physical Properties
Molecular Weight: 313.425 g/mol	logS: -5.14691	SlogP: 3.78122	Reactive groups: 0

Topological Properties
Globularity: 0.0285682	Sterimol/B1: 2.05236	Sterimol/B2: 2.91956	Sterimol/B3: 3.26402
Sterimol/B4: 9.8384	Sterimol/L: 16.4766

Surface and Volume Properties
Accessible surface: 580.157	Positive charged surface: 328.874	Negative charged surface: 245.606	Volume: 307
Hydrophobic surface: 488.785	Hydrophilic surface: 91.372

Pharmacophoric Properties
Hydrogen bond donors: 1	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.