MMsINC Database Search


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MMsINC code: MMs02028784

Type: Neutral
Formula: C₁₇H₁₂Cl₂N₂OS

SMILES:

Clc1cc(NC(=O)CSc2nc3c(cc2)cccc3)cc(Cl)c1

InChI:

InChI=1/C17H12Cl2N2OS/c18-12-7-13(19)9-14(8-12)20-16(22)10-23-17-6-5-11-3-1-2-4-15(11)21-17/h1-9H,10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3659 kcal/mol

Physical Properties
Molecular Weight: 363.268 g/mol	logS: -6.77109	SlogP: 5.2724	Reactive groups: 0

Topological Properties
Globularity: 0.0103885	Sterimol/B1: 2.88052	Sterimol/B2: 3.33794	Sterimol/B3: 3.42845
Sterimol/B4: 6.0587	Sterimol/L: 18.1826

Surface and Volume Properties
Accessible surface: 597.69	Positive charged surface: 249.108	Negative charged surface: 343.047	Volume: 312.625
Hydrophobic surface: 504.709	Hydrophilic surface: 92.981

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.