MMsINC Database Search


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MMsINC code: MMs02233477

Type: Neutral
Formula: C₁₄H₁₇Cl₂NS

SMILES:

ClCCN(CCc1sc2c(c1)cccc2)CCCl

InChI:

InChI=1/C14H17Cl2NS/c15-6-9-17(10-7-16)8-5-13-11-12-3-1-2-4-14(12)18-13/h1-4,11H,5-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4599 kcal/mol

Physical Properties
Molecular Weight: 302.269 g/mol	logS: -4.50171	SlogP: 4.22337	Reactive groups: 1

Topological Properties
Globularity: 0.0580532	Sterimol/B1: 2.65417	Sterimol/B2: 4.31928	Sterimol/B3: 4.85575
Sterimol/B4: 6.03865	Sterimol/L: 15.0069

Surface and Volume Properties
Accessible surface: 543.148	Positive charged surface: 267.316	Negative charged surface: 270.06	Volume: 279.625
Hydrophobic surface: 397.948	Hydrophilic surface: 145.2

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

MMs02233478
NCID-ZINC01574254