MMsINC Database Search


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MMsINC code: MMs02837503

Type: Neutral
Formula: C₁₆H₁₈N₂O₂S

SMILES:

s1ccnc1NC(=O)\C=C\c1ccccc1OCCCC

InChI:

InChI=1/C16H18N2O2S/c1-2-3-11-20-14-7-5-4-6-13(14)8-9-15(19)18-16-17-10-12-21-16/h4-10,12H,2-3,11H2,1H3,(H,17,18,19)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.749 kcal/mol

Physical Properties
Molecular Weight: 302.398 g/mol	logS: -4.42664	SlogP: 3.9739	Reactive groups: 0

Topological Properties
Globularity: 0.0088439	Sterimol/B1: 1.969	Sterimol/B2: 2.37969	Sterimol/B3: 2.37981
Sterimol/B4: 9.99637	Sterimol/L: 17.9462

Surface and Volume Properties
Accessible surface: 582.934	Positive charged surface: 361.727	Negative charged surface: 221.207	Volume: 296.625
Hydrophobic surface: 482.119	Hydrophilic surface: 100.815

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.