MMsINC Database Search


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MMsINC code: MMs02098911

Type: Neutral
Formula: C₈H₁₃NO₃S

SMILES:

S1CC(NC(=O)C1(C)C)C(OC)=O

InChI:

InChI=1/C8H13NO3S/c1-8(2)7(11)9-5(4-13-8)6(10)12-3/h5H,4H2,1-3H3,(H,9,11)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5287 kcal/mol

Physical Properties
Molecular Weight: 203.262 g/mol	logS: -1.96642	SlogP: 0.1696	Reactive groups: 0

Topological Properties
Globularity: 0.110875	Sterimol/B1: 2.94618	Sterimol/B2: 3.34078	Sterimol/B3: 3.72535
Sterimol/B4: 4.01705	Sterimol/L: 12.4946

Surface and Volume Properties
Accessible surface: 387.514	Positive charged surface: 261.169	Negative charged surface: 126.346	Volume: 184
Hydrophobic surface: 231.881	Hydrophilic surface: 155.633

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.