MMsINC Database Search


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MMsINC code: MMs02844699

Type: Ionized
Formula: C₉H₉NO₇PS-

SMILES:

S=P(Oc1cc(C(=O)[O-])c([N+](=O)[O-])cc1)(OC)OC

InChI:

InChI=1/C9H10NO7PS/c1-15-18(19,16-2)17-6-3-4-8(10(13)14)7(5-6)9(11)12/h3-5H,1-2H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4186 kcal/mol

Physical Properties
Molecular Weight: 306.211 g/mol	logS: -3.84138	SlogP: 0.8544	Reactive groups: 0

Topological Properties
Globularity: 0.0457711	Sterimol/B1: 2.58393	Sterimol/B2: 2.9289	Sterimol/B3: 5.17362
Sterimol/B4: 6.39379	Sterimol/L: 13.9701

Surface and Volume Properties
Accessible surface: 473.802	Positive charged surface: 212.686	Negative charged surface: 261.116	Volume: 235.375
Hydrophobic surface: 237.589	Hydrophilic surface: 236.213

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

search links for this molecule:

Parent related molecule:

MMs02844698
PUBCHEM-ZINC02003024