MMsINC Database Search


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MMsINC code: MMs02461818

Type: Neutral
Formula: C₁₂H₁₆N₂O₅S₂

SMILES:

S1CCSC1C1=CN(C2OC(CO)C(O)C2)C(=O)NC1=O

InChI:

InChI=1/C12H16N2O5S2/c15-5-8-7(16)3-9(19-8)14-4-6(10(17)13-12(14)18)11-20-1-2-21-11/h4,7-9,11,15-16H,1-3,5H2,(H,13,17,18)/t7-,8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2174 kcal/mol

Physical Properties
Molecular Weight: 332.401 g/mol	logS: -2.29888	SlogP: -0.3036	Reactive groups: 0

Topological Properties
Globularity: 0.0727221	Sterimol/B1: 2.98602	Sterimol/B2: 4.18506	Sterimol/B3: 4.89022
Sterimol/B4: 5.83744	Sterimol/L: 13.9001

Surface and Volume Properties
Accessible surface: 511.19	Positive charged surface: 338.617	Negative charged surface: 172.573	Volume: 269.75
Hydrophobic surface: 237.89	Hydrophilic surface: 273.3

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.