MMsINC Database Search


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MMsINC code: MMs00746911

Type: Neutral
Formula: C₁₁H₁₃Cl₂NOS

SMILES:

Clc1cc(Cl)ccc1CSCCNC(=O)C

InChI:

InChI=1/C11H13Cl2NOS/c1-8(15)14-4-5-16-7-9-2-3-10(12)6-11(9)13/h2-3,6H,4-5,7H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0903 kcal/mol

Physical Properties
Molecular Weight: 278.203 g/mol	logS: -3.99883	SlogP: 3.6291	Reactive groups: 0

Topological Properties
Globularity: 0.0425165	Sterimol/B1: 3.08837	Sterimol/B2: 3.64788	Sterimol/B3: 3.66395
Sterimol/B4: 4.74772	Sterimol/L: 17.614

Surface and Volume Properties
Accessible surface: 503.45	Positive charged surface: 248.506	Negative charged surface: 254.945	Volume: 243
Hydrophobic surface: 417.524	Hydrophilic surface: 85.926

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.