MMsINC Database Search


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MMsINC code: MMs03382235

Type: Neutral
Formula: C₁₂H₁₈N₂O₃S

SMILES:

S=C(NCc1ccccc1)NC(CO)(CO)CO

InChI:

InChI=1/C12H18N2O3S/c15-7-12(8-16,9-17)14-11(18)13-6-10-4-2-1-3-5-10/h1-5,15-17H,6-9H2,(H2,13,14,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.034 kcal/mol

Physical Properties
Molecular Weight: 270.353 g/mol	logS: -1.98125	SlogP: -0.3672	Reactive groups: 1

Topological Properties
Globularity: 0.0864818	Sterimol/B1: 2.73976	Sterimol/B2: 4.49251	Sterimol/B3: 4.59211
Sterimol/B4: 5.16751	Sterimol/L: 15.1709

Surface and Volume Properties
Accessible surface: 502.458	Positive charged surface: 345.885	Negative charged surface: 156.574	Volume: 249.75
Hydrophobic surface: 293.32	Hydrophilic surface: 209.138

Pharmacophoric Properties
Hydrogen bond donors: 5	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.