MMsINC Database Search


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MMsINC code: MMs00193222

Type: Ionized
Formula: C₂₁H₁₈NO₆S-

SMILES:

S(=O)(=O)(c1ccc(cc1)C(=O)[O-])c1cc2c(cc1)C(=O)N(C1CCCCC1)C2=
O

InChI:

InChI=1/C21H19NO6S/c23-19-17-11-10-16(29(27,28)15-8-6-13(7-9-15)21(25)26)12-18(17)20(24)22(19)14-4-2-1-3-5-14/h6-12,14H,1-5H2,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9514 kcal/mol

Physical Properties
Molecular Weight: 412.442 g/mol	logS: -5.60027	SlogP: 1.8116	Reactive groups: 0

Topological Properties
Globularity: 0.0771349	Sterimol/B1: 2.88387	Sterimol/B2: 4.12291	Sterimol/B3: 4.89883
Sterimol/B4: 6.24643	Sterimol/L: 17.9277

Surface and Volume Properties
Accessible surface: 630.584	Positive charged surface: 328.428	Negative charged surface: 302.156	Volume: 358.125
Hydrophobic surface: 412.8	Hydrophilic surface: 217.784

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs00193221
ASINEX-ZINC00852572