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MMsINC code: MMs00260479

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7358 kcal/mol

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

Topological Properties
Globularity: 0.129582	Sterimol/B1: 2.14459	Sterimol/B2: 2.94529	Sterimol/B3: 3.39059
Sterimol/B4: 6.55279	Sterimol/L: 10.3094

Surface and Volume Properties
Accessible surface: 367.716	Positive charged surface: 166.867	Negative charged surface: 159.91	Volume: 175.375
Hydrophobic surface: 139.968	Hydrophilic surface: 227.748

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

MMs00260480
ASINEX-ZINC02003379