MMsINC Database Search


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MMsINC code: MMs02346057

Type: Neutral
Formula: C₈H₁₂N₂O₃S

SMILES:

SCC(NC(=O)CC#N)C(OCC)=O

InChI:

InChI=1/C8H12N2O3S/c1-2-13-8(12)6(5-14)10-7(11)3-4-9/h6,14H,2-3,5H2,1H3,(H,10,11)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4409 kcal/mol

Physical Properties
Molecular Weight: 216.261 g/mol	logS: -1.74624	SlogP: -0.122216	Reactive groups: 1

Topological Properties
Globularity: 0.0576545	Sterimol/B1: 2.73773	Sterimol/B2: 3.31807	Sterimol/B3: 3.51658
Sterimol/B4: 5.15515	Sterimol/L: 14.8607

Surface and Volume Properties
Accessible surface: 438.478	Positive charged surface: 287.888	Negative charged surface: 150.59	Volume: 196.875
Hydrophobic surface: 228.881	Hydrophilic surface: 209.597

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.