MMsINC Database Search


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MMsINC code: MMs00852277

Type: Tautomer
Formula: C₁₈H₁₄ClN₃S

SMILES:

ClC=1C=Cc2n(C=1)c(Nc1ccccc1C)c(n2)-c1sccc1

InChI:

InChI=1/C18H14ClN3S/c1-12-5-2-3-6-14(12)20-18-17(15-7-4-10-23-15)21-16-9-8-13(19)11-22(16)18/h2-11,20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3156 kcal/mol

Physical Properties
Molecular Weight: 339.85 g/mol	logS: -5.55633	SlogP: 5.83652	Reactive groups: 0

Topological Properties
Globularity: 0.18759	Sterimol/B1: 2.25843	Sterimol/B2: 4.38059	Sterimol/B3: 6.2096
Sterimol/B4: 8.43424	Sterimol/L: 12.7014

Surface and Volume Properties
Accessible surface: 559.122	Positive charged surface: 262.883	Negative charged surface: 296.24	Volume: 311.5
Hydrophobic surface: 531.956	Hydrophilic surface: 27.166

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

search links for this molecule:

Parent related molecule:

MMs00852276
CHEMDIV-ZINC00427519