MMsINC Database Search


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MMsINC code: MMs00463838

Type: Neutral
Formula: C₁₂H₂₁NO₅S

SMILES:

S1CC(NC(OC)=O)C(O)C1CCCCC(OC)=O

InChI:

InChI=1/C12H21NO5S/c1-17-10(14)6-4-3-5-9-11(15)8(7-19-9)13-12(16)18-2/h8-9,11,15H,3-7H2,1-2H3,(H,13,16)/t8-,9-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0618 kcal/mol

Physical Properties
Molecular Weight: 291.368 g/mol	logS: -1.67351	SlogP: 0.9207	Reactive groups: 1

Topological Properties
Globularity: 0.0451756	Sterimol/B1: 3.28481	Sterimol/B2: 3.73797	Sterimol/B3: 3.80117
Sterimol/B4: 4.8824	Sterimol/L: 19.2369

Surface and Volume Properties
Accessible surface: 561.33	Positive charged surface: 431.045	Negative charged surface: 130.285	Volume: 270.875
Hydrophobic surface: 378.638	Hydrophilic surface: 182.692

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

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.