MMsINC Database Search


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MMsINC code: MMs00626662

Type: Neutral
Formula: C₉H₉Cl₂NOS

SMILES:

Clc1cccc(Cl)c1CSCC(=O)N

InChI:

InChI=1/C9H9Cl2NOS/c10-7-2-1-3-8(11)6(7)4-14-5-9(12)13/h1-3H,4-5H2,(H2,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0472 kcal/mol

Physical Properties
Molecular Weight: 250.149 g/mol	logS: -4.09746	SlogP: 2.9783	Reactive groups: 0

Topological Properties
Globularity: 0.0624885	Sterimol/B1: 3.17476	Sterimol/B2: 3.51198	Sterimol/B3: 4.74517
Sterimol/B4: 4.74553	Sterimol/L: 13.6725

Surface and Volume Properties
Accessible surface: 427.037	Positive charged surface: 197.993	Negative charged surface: 229.044	Volume: 206.5
Hydrophobic surface: 291.413	Hydrophilic surface: 135.624

Pharmacophoric Properties
Hydrogen bond donors: 1	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.