MMsINC Database Search


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MMsINC code: MMs01437170

Type: Neutral
Formula: C₁₄H₁₁Cl₂N₃S

SMILES:

Clc1cc(Cl)ccc1C(Nc1ncnc2sccc12)C

InChI:

InChI=1/C14H11Cl2N3S/c1-8(10-3-2-9(15)6-12(10)16)19-13-11-4-5-20-14(11)18-7-17-13/h2-8H,1H3,(H,17,18,19)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9713 kcal/mol

Physical Properties
Molecular Weight: 324.235 g/mol	logS: -6.22408	SlogP: 5.2667	Reactive groups: 0

Topological Properties
Globularity: 0.0801751	Sterimol/B1: 2.23926	Sterimol/B2: 3.13068	Sterimol/B3: 4.65885
Sterimol/B4: 6.51536	Sterimol/L: 15.2756

Surface and Volume Properties
Accessible surface: 518.228	Positive charged surface: 209.223	Negative charged surface: 303.263	Volume: 272.875
Hydrophobic surface: 428.02	Hydrophilic surface: 90.208

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.