MMsINC Database Search


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MMsINC code: MMs02587086

Type: Tautomer
Formula: C₁₈H₁₂Cl₂N₂S

SMILES:

Clc1cc(Cl)ccc1CC=1Sc2nc(cn2C=1)-c1ccccc1

InChI:

InChI=1/C18H12Cl2N2S/c19-14-7-6-13(16(20)9-14)8-15-10-22-11-17(21-18(22)23-15)12-4-2-1-3-5-12/h1-7,9-11H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2296 kcal/mol

Physical Properties
Molecular Weight: 359.28 g/mol	logS: -7.09063	SlogP: 6.00367	Reactive groups: 0

Topological Properties
Globularity: 0.0705958	Sterimol/B1: 4.31945	Sterimol/B2: 4.39485	Sterimol/B3: 4.47386
Sterimol/B4: 4.59773	Sterimol/L: 17.7995

Surface and Volume Properties
Accessible surface: 574.5	Positive charged surface: 236.8	Negative charged surface: 337.7	Volume: 313.5
Hydrophobic surface: 530.673	Hydrophilic surface: 43.827

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02587085
OTAVA-ZINC05012458