MMsINC Database Search


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MMsINC code: MMs02279007

Type: Neutral
Formula: C₉H₁₅NO₄S

SMILES:

S1C(C)(C)C(NC1C(OC)=O)C(OC)=O

InChI:

InChI=1/C9H15NO4S/c1-9(2)5(7(11)13-3)10-6(15-9)8(12)14-4/h5-6,10H,1-4H3/t5-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3243 kcal/mol

Physical Properties
Molecular Weight: 233.288 g/mol	logS: -1.84969	SlogP: 0.1421	Reactive groups: 0

Topological Properties
Globularity: 0.106274	Sterimol/B1: 2.18248	Sterimol/B2: 3.82211	Sterimol/B3: 4.50192
Sterimol/B4: 5.17103	Sterimol/L: 13.4576

Surface and Volume Properties
Accessible surface: 429.998	Positive charged surface: 307.175	Negative charged surface: 122.824	Volume: 209.75
Hydrophobic surface: 277.469	Hydrophilic surface: 152.529

Pharmacophoric Properties
Hydrogen bond donors: 1	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.