MMsINC Database Search


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MMsINC code: MMs02101153

Type: Neutral
Formula: C₁₅H₁₄Cl₂N₂S

SMILES:

Clc1ccc(cc1)CSc1nc(Cl)c2CCCCc2n1

InChI:

InChI=1/C15H14Cl2N2S/c16-11-7-5-10(6-8-11)9-20-15-18-13-4-2-1-3-12(13)14(17)19-15/h5-8H,1-4,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.069 kcal/mol

Physical Properties
Molecular Weight: 325.263 g/mol	logS: -6.54743	SlogP: 5.22084	Reactive groups: 0

Topological Properties
Globularity: 0.051222	Sterimol/B1: 2.4566	Sterimol/B2: 4.23854	Sterimol/B3: 4.81086
Sterimol/B4: 5.07041	Sterimol/L: 17.8962

Surface and Volume Properties
Accessible surface: 548.339	Positive charged surface: 273.464	Negative charged surface: 274.875	Volume: 283.875
Hydrophobic surface: 475.764	Hydrophilic surface: 72.575

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.