MMsINC Database Search


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MMsINC code: MMs00169196

Type: Neutral
Formula: C₁₁H₉N₃O₄S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C11H9N3O4S/c15-10(16)8-2-4-9(5-3-8)19(17,18)14-11-12-6-1-7-13-11/h1-7H,(H,15,16)(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.06501 kcal/mol

Physical Properties
Molecular Weight: 279.276 g/mol	logS: -2.52072	SlogP: 0.9756	Reactive groups: 0

Topological Properties
Globularity: 0.0981594	Sterimol/B1: 2.48946	Sterimol/B2: 2.73441	Sterimol/B3: 4.28606
Sterimol/B4: 7.3499	Sterimol/L: 13.183

Surface and Volume Properties
Accessible surface: 446.869	Positive charged surface: 255.464	Negative charged surface: 191.405	Volume: 226.25
Hydrophobic surface: 237.711	Hydrophilic surface: 209.158

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00169197
ASINEX-ZINC00798930