MMsINC Database Search


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MMsINC code: MMs00759717

Type: Neutral
Formula: C₁₉H₁₅ClN₂S

SMILES:

Clc1ccc(N2N=C(C(C2)c2ccccc2)c2sccc2)cc1

InChI:

InChI=1/C19H15ClN2S/c20-15-8-10-16(11-9-15)22-13-17(14-5-2-1-3-6-14)19(21-22)18-7-4-12-23-18/h1-12,17H,13H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8669 kcal/mol

Physical Properties
Molecular Weight: 338.862 g/mol	logS: -5.77502	SlogP: 5.4096	Reactive groups: 0

Topological Properties
Globularity: 0.103185	Sterimol/B1: 2.09941	Sterimol/B2: 3.12916	Sterimol/B3: 4.8443
Sterimol/B4: 9.17998	Sterimol/L: 15.6609

Surface and Volume Properties
Accessible surface: 572.615	Positive charged surface: 270.42	Negative charged surface: 302.195	Volume: 314.25
Hydrophobic surface: 558.08	Hydrophilic surface: 14.535

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.