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MMsINC code: MMs00260475

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)=84.9913 kcal/mol

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

Topological Properties
Globularity: 0.0593513	Sterimol/B1: 2.13679	Sterimol/B2: 2.79745	Sterimol/B3: 2.93156
Sterimol/B4: 6.5796	Sterimol/L: 11.0044

Surface and Volume Properties
Accessible surface: 376.406	Positive charged surface: 175.951	Negative charged surface: 166.136	Volume: 176.25
Hydrophobic surface: 133.912	Hydrophilic surface: 242.494

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

MMs00260476
ASINEX-ZINC02003376