MMsINC Database Search


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MMsINC code: MMs02345621

Type: Neutral
Formula: C₁₂H₇ClN₂O₂S

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)N=C=S

InChI:

InChI=1/C12H7ClN2O2S/c1-7-10(12(16)14-6-18)11(15-17-7)8-4-2-3-5-9(8)13/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9489 kcal/mol

Physical Properties
Molecular Weight: 278.719 g/mol	logS: -4.98903	SlogP: 3.54642	Reactive groups: 1

Topological Properties
Globularity: 0.105355	Sterimol/B1: 2.9368	Sterimol/B2: 3.76926	Sterimol/B3: 3.89019
Sterimol/B4: 7.82223	Sterimol/L: 12.3064

Surface and Volume Properties
Accessible surface: 472.528	Positive charged surface: 166.305	Negative charged surface: 306.224	Volume: 233
Hydrophobic surface: 313.431	Hydrophilic surface: 159.097

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.