MMsINC Database Search


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MMsINC code: MMs01369066

Type: Ionized
Formula: C₈H₄ClN₂O₂S-

SMILES:

Clc1nc2SC=Cn2c1\C=C\C(=O)[O-]

InChI:

InChI=1/C8H5ClN2O2S/c9-7-5(1-2-6(12)13)11-3-4-14-8(11)10-7/h1-4H,(H,12,13)/p-1/b2-1+


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9549 kcal/mol

Physical Properties
Molecular Weight: 227.651 g/mol	logS: -3.03284	SlogP: 0.8335	Reactive groups: 0

Topological Properties
Globularity: 0.0162192	Sterimol/B1: 2.3393	Sterimol/B2: 2.42071	Sterimol/B3: 2.62763
Sterimol/B4: 6.47285	Sterimol/L: 12.3681

Surface and Volume Properties
Accessible surface: 383.908	Positive charged surface: 102.523	Negative charged surface: 281.384	Volume: 176
Hydrophobic surface: 232.776	Hydrophilic surface: 151.132

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs01369065
ENAMINE-ZINC03319136