MMsINC Database Search


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MMsINC code: MMs02813160

Type: Ionized
Formula: C₆H₈NO₄PS-2

SMILES:

s1cnc(C)c1CCOP(=O)([O-])[O-]

InChI:

InChI=1/C6H10NO4PS/c1-5-6(13-4-7-5)2-3-11-12(8,9)10/h4H,2-3H2,1H3,(H2,8,9,10)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.70687 kcal/mol

Physical Properties
Molecular Weight: 221.173 g/mol	logS: -0.48393	SlogP: -1.23091	Reactive groups: 0

Topological Properties
Globularity: 0.107215	Sterimol/B1: 2.30922	Sterimol/B2: 2.84777	Sterimol/B3: 3.53058
Sterimol/B4: 5.95973	Sterimol/L: 12.4461

Surface and Volume Properties
Accessible surface: 370.483	Positive charged surface: 175.76	Negative charged surface: 194.723	Volume: 171.375
Hydrophobic surface: 199.968	Hydrophilic surface: 170.515

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

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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Parent related molecule:

MMs02813159
PUBCHEM-ZINC01529922