MMsINC Database Search


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MMsINC code: MMs01660831

Type: Neutral
Formula: C₁₆H₁₃Cl₂N₃S

SMILES:

Clc1cc(ccc1Cl)/C(=N\N=C\1/Sc2c(N/1C)cccc2)/C

InChI:

InChI=1/C16H13Cl2N3S/c1-10(11-7-8-12(17)13(18)9-11)19-20-16-21(2)14-5-3-4-6-15(14)22-16/h3-9H,1-2H3/b19-10+,20-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1807 kcal/mol

Physical Properties
Molecular Weight: 350.273 g/mol	logS: -5.98812	SlogP: 5.3155	Reactive groups: 0

Topological Properties
Globularity: 0.00511027	Sterimol/B1: 2.02246	Sterimol/B2: 2.37451	Sterimol/B3: 2.51201
Sterimol/B4: 7.06444	Sterimol/L: 17.8616

Surface and Volume Properties
Accessible surface: 571.311	Positive charged surface: 270.105	Negative charged surface: 301.206	Volume: 306.75
Hydrophobic surface: 508.057	Hydrophilic surface: 63.254

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.