MMsINC Database Search


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MMsINC code: MMs02123015

Type: Neutral
Formula: C₁₁H₁₁Cl₂NS₂

SMILES:

Clc1cc(ccc1Cl)CN1CCCSC1=S

InChI:

InChI=1/C11H11Cl2NS2/c12-9-3-2-8(6-10(9)13)7-14-4-1-5-16-11(14)15/h2-3,6H,1,4-5,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4085 kcal/mol

Physical Properties
Molecular Weight: 292.254 g/mol	logS: -5.76395	SlogP: 4.4836	Reactive groups: 0

Topological Properties
Globularity: 0.168888	Sterimol/B1: 3.61533	Sterimol/B2: 3.83265	Sterimol/B3: 4.04797
Sterimol/B4: 6.27345	Sterimol/L: 12.7863

Surface and Volume Properties
Accessible surface: 452.354	Positive charged surface: 194.106	Negative charged surface: 258.247	Volume: 241.75
Hydrophobic surface: 350.109	Hydrophilic surface: 102.245

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.