MMsINC Database Search


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MMsINC code: MMs02550682

Type: Neutral
Formula: C₈H₁₃NO₂S

SMILES:

S=C=NC(CC(C)C)C(OC)=O

InChI:

InChI=1/C8H13NO2S/c1-6(2)4-7(9-5-12)8(10)11-3/h6-7H,4H2,1-3H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0022 kcal/mol

Physical Properties
Molecular Weight: 187.263 g/mol	logS: -2.7122	SlogP: 1.6769	Reactive groups: 1

Topological Properties
Globularity: 0.154672	Sterimol/B1: 2.39189	Sterimol/B2: 2.55646	Sterimol/B3: 3.96062
Sterimol/B4: 7.86677	Sterimol/L: 11.3285

Surface and Volume Properties
Accessible surface: 405.722	Positive charged surface: 248.652	Negative charged surface: 157.07	Volume: 182.875
Hydrophobic surface: 223.783	Hydrophilic surface: 181.939

Pharmacophoric Properties
Hydrogen bond donors: 0	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.