MMsINC Database Search


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MMsINC code: MMs01427596

Type: Neutral
Formula: C₁₂H₁₂ClN₃OS₂

SMILES:

Clc1ccc(nc1)NC(=O)C(Sc1scc(n1)C)C

InChI:

InChI=1/C12H12ClN3OS2/c1-7-6-18-12(15-7)19-8(2)11(17)16-10-4-3-9(13)5-14-10/h3-6,8H,1-2H3,(H,14,16,17)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2699 kcal/mol

Physical Properties
Molecular Weight: 313.833 g/mol	logS: -4.30209	SlogP: 3.61922	Reactive groups: 0

Topological Properties
Globularity: 0.0262702	Sterimol/B1: 2.53358	Sterimol/B2: 3.2322	Sterimol/B3: 4.04485
Sterimol/B4: 4.37368	Sterimol/L: 18.4807

Surface and Volume Properties
Accessible surface: 528.589	Positive charged surface: 259.828	Negative charged surface: 268.761	Volume: 265.625
Hydrophobic surface: 398.939	Hydrophilic surface: 129.65

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.