MMsINC Database Search


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MMsINC code: MMs02103296

Type: Neutral
Formula: C₁₃H₁₁ClOS

SMILES:

Clc1cc(ccc1)CCC(=O)c1sccc1

InChI:

InChI=1/C13H11ClOS/c14-11-4-1-3-10(9-11)6-7-12(15)13-5-2-8-16-13/h1-5,8-9H,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7389 kcal/mol

Physical Properties
Molecular Weight: 250.749 g/mol	logS: -3.94204	SlogP: 4.21697	Reactive groups: 0

Topological Properties
Globularity: 0.0900719	Sterimol/B1: 2.45804	Sterimol/B2: 3.77975	Sterimol/B3: 3.90998
Sterimol/B4: 5.74593	Sterimol/L: 14.6653

Surface and Volume Properties
Accessible surface: 464.39	Positive charged surface: 194.336	Negative charged surface: 270.054	Volume: 229.125
Hydrophobic surface: 431.624	Hydrophilic surface: 32.766

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.