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MMsINC code: MMs00645964

Type: Neutral
Formula: C₁₉H₁₆ClN₃S₂

SMILES:

Clc1c2c(sc1-c1nnc(SCCc3ccccc3)n1C)cccc2

InChI:

InChI=1/C19H16ClN3S2/c1-23-18(17-16(20)14-9-5-6-10-15(14)25-17)21-22-19(23)24-12-11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5934 kcal/mol

Physical Properties
Molecular Weight: 385.943 g/mol	logS: -8.21908	SlogP: 6.04417	Reactive groups: 0

Topological Properties
Globularity: 0.0243938	Sterimol/B1: 2.12735	Sterimol/B2: 3.62002	Sterimol/B3: 3.62035
Sterimol/B4: 7.36999	Sterimol/L: 20.3251

Surface and Volume Properties
Accessible surface: 629.322	Positive charged surface: 328.599	Negative charged surface: 295.436	Volume: 352.25
Hydrophobic surface: 565.987	Hydrophilic surface: 63.335

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.