MMsINC Database Search


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MMsINC code: MMs03016947

Type: Neutral
Formula: C₉H₁₂N₂O₄S

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(O)=O)N

InChI:

InChI=1/C9H12N2O4S/c10-16(14,15)11-8(9(12)13)6-7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H,12,13)(H2,10,14,15)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-18.1605 kcal/mol

Physical Properties
Molecular Weight: 244.271 g/mol	logS: -1.31013	SlogP: -0.52463	Reactive groups: 0

Topological Properties
Globularity: 0.171391	Sterimol/B1: 3.19038	Sterimol/B2: 3.81977	Sterimol/B3: 4.43012
Sterimol/B4: 4.91374	Sterimol/L: 11.3227

Surface and Volume Properties
Accessible surface: 418.437	Positive charged surface: 221.079	Negative charged surface: 197.359	Volume: 204.375
Hydrophobic surface: 208.983	Hydrophilic surface: 209.454

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03016948
PUBCHEM-ZINC03581087