MMsINC Database Search


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MMsINC code: MMs00591434

Type: Neutral
Formula: C₁₄H₁₁Cl₂N₃S

SMILES:

Clc1cc(Nc2ncnc3sc(C)c(c23)C)cc(Cl)c1

InChI:

InChI=1/C14H11Cl2N3S/c1-7-8(2)20-14-12(7)13(17-6-18-14)19-11-4-9(15)3-10(16)5-11/h3-6H,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.49 kcal/mol

Physical Properties
Molecular Weight: 324.235 g/mol	logS: -6.42669	SlogP: 5.35854	Reactive groups: 0

Topological Properties
Globularity: 0.0344883	Sterimol/B1: 3.21409	Sterimol/B2: 3.27289	Sterimol/B3: 3.32023
Sterimol/B4: 7.10082	Sterimol/L: 14.5614

Surface and Volume Properties
Accessible surface: 514.406	Positive charged surface: 215.737	Negative charged surface: 293.23	Volume: 271.625
Hydrophobic surface: 447.334	Hydrophilic surface: 67.072

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.