MMsINC Database Search


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MMsINC code: MMs00313814

Type: Neutral
Formula: C₁₈H₁₂ClN₃S

SMILES:

Clc1cc2c(N=C(NN=C2c2sccc2)c2ccccc2)cc1

InChI:

InChI=1/C18H12ClN3S/c19-13-8-9-15-14(11-13)17(16-7-4-10-23-16)21-22-18(20-15)12-5-2-1-3-6-12/h1-11H,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.808 kcal/mol

Physical Properties
Molecular Weight: 337.834 g/mol	logS: -6.41894	SlogP: 4.8354	Reactive groups: 0

Topological Properties
Globularity: 0.0681004	Sterimol/B1: 2.94578	Sterimol/B2: 4.01431	Sterimol/B3: 5.03882
Sterimol/B4: 6.99476	Sterimol/L: 15.0603

Surface and Volume Properties
Accessible surface: 553.522	Positive charged surface: 246.832	Negative charged surface: 306.69	Volume: 303.125
Hydrophobic surface: 507.06	Hydrophilic surface: 46.462

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

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Ions/Tautomers related molecules: no related molecules available.