MMsINC Database Search


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MMsINC code: MMs02370510

Type: Neutral
Formula: C₁₄H₁₃Cl₂NS

SMILES:

Clc1cc(ccc1Cl)CSCCc1ccncc1

InChI:

InChI=1/C14H13Cl2NS/c15-13-2-1-12(9-14(13)16)10-18-8-5-11-3-6-17-7-4-11/h1-4,6-7,9H,5,8,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8095 kcal/mol

Physical Properties
Molecular Weight: 298.237 g/mol	logS: -4.39013	SlogP: 5.13067	Reactive groups: 0

Topological Properties
Globularity: 0.0310519	Sterimol/B1: 2.43152	Sterimol/B2: 2.70487	Sterimol/B3: 3.42153
Sterimol/B4: 5.93129	Sterimol/L: 17.3598

Surface and Volume Properties
Accessible surface: 529.27	Positive charged surface: 281.254	Negative charged surface: 248.015	Volume: 269
Hydrophobic surface: 478.45	Hydrophilic surface: 50.82

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.