MMsINC Database Search


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MMsINC code: MMs02493438

Type: Neutral
Formula: C₈H₁₅NO₃S

SMILES:

S1C(C)(C)C(NC1CO)C(OC)=O

InChI:

InChI=1/C8H15NO3S/c1-8(2)6(7(11)12-3)9-5(4-10)13-8/h5-6,9-10H,4H2,1-3H3/t5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.795 kcal/mol

Physical Properties
Molecular Weight: 205.278 g/mol	logS: -1.23898	SlogP: -0.0386	Reactive groups: 0

Topological Properties
Globularity: 0.164566	Sterimol/B1: 2.1831	Sterimol/B2: 3.75583	Sterimol/B3: 4.52671
Sterimol/B4: 5.03321	Sterimol/L: 12.1684

Surface and Volume Properties
Accessible surface: 392.509	Positive charged surface: 291.37	Negative charged surface: 101.139	Volume: 190
Hydrophobic surface: 237.507	Hydrophilic surface: 155.002

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.