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MMsINC code: MMs00260473

Type: Neutral
Formula: C₇H₇ClN₂O₃S

SMILES:

ClC=1CSC2N(C(=O)C2N)C=1C(O)=O

InChI:

InChI=1/C7H7ClN2O3S/c8-2-1-14-6-3(9)5(11)10(6)4(2)7(12)13/h3,6H,1,9H2,(H,12,13)/t3-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.352 kcal/mol

Physical Properties
Molecular Weight: 234.663 g/mol	logS: -1.91681	SlogP: -0.1273	Reactive groups: 0

Topological Properties
Globularity: 0.104147	Sterimol/B1: 2.1815	Sterimol/B2: 3.00933	Sterimol/B3: 3.34438
Sterimol/B4: 6.66599	Sterimol/L: 10.2368

Surface and Volume Properties
Accessible surface: 369.703	Positive charged surface: 170.952	Negative charged surface: 158.075	Volume: 175.625
Hydrophobic surface: 141.658	Hydrophilic surface: 228.045

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00260474
ASINEX-ZINC02003375