MMsINC Database Search


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MMsINC code: MMs02629978

Type: Neutral
Formula: C₁₄H₁₁ClN₂O₂S₂

SMILES:

Clc1ccc(cc1)C(=O)NN1C(SCC1=O)c1sccc1

InChI:

InChI=1/C14H11ClN2O2S2/c15-10-5-3-9(4-6-10)13(19)16-17-12(18)8-21-14(17)11-2-1-7-20-11/h1-7,14H,8H2,(H,16,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5635 kcal/mol

Physical Properties
Molecular Weight: 338.839 g/mol	logS: -5.03982	SlogP: 3.416	Reactive groups: 0

Topological Properties
Globularity: 0.105284	Sterimol/B1: 2.50035	Sterimol/B2: 3.00309	Sterimol/B3: 4.04176
Sterimol/B4: 8.32441	Sterimol/L: 14.517

Surface and Volume Properties
Accessible surface: 531.174	Positive charged surface: 217.604	Negative charged surface: 313.57	Volume: 280.875
Hydrophobic surface: 425.188	Hydrophilic surface: 105.986

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.