MMsINC Database Search


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MMsINC code: MMs00080595

Type: Neutral
Formula: C₁₂H₁₄ClNS

SMILES:

Clc1ccc(cc1)C(=S)N1CCCCC1

InChI:

InChI=1/C12H14ClNS/c13-11-6-4-10(5-7-11)12(15)14-8-2-1-3-9-14/h4-7H,1-3,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2275 kcal/mol

Physical Properties
Molecular Weight: 239.77 g/mol	logS: -4.38536	SlogP: 3.5014	Reactive groups: 0

Topological Properties
Globularity: 0.10988	Sterimol/B1: 2.75667	Sterimol/B2: 3.81399	Sterimol/B3: 3.98242
Sterimol/B4: 5.17361	Sterimol/L: 13.3308

Surface and Volume Properties
Accessible surface: 436.036	Positive charged surface: 227.818	Negative charged surface: 208.218	Volume: 225.5
Hydrophobic surface: 375.948	Hydrophilic surface: 60.088

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.