MMsINC Database Search


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MMsINC code: MMs02938645

Type: Neutral
Formula: C₁₆H₁₆Cl₂N₂S

SMILES:

Clc1cc(Cl)ccc1CSc1nc(c2CCCCc2n1)C

InChI:

InChI=1/C16H16Cl2N2S/c1-10-13-4-2-3-5-15(13)20-16(19-10)21-9-11-6-7-12(17)8-14(11)18/h6-8H,2-5,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.292 kcal/mol

Physical Properties
Molecular Weight: 339.29 g/mol	logS: -6.54956	SlogP: 5.52926	Reactive groups: 0

Topological Properties
Globularity: 0.0572134	Sterimol/B1: 1.99534	Sterimol/B2: 3.73815	Sterimol/B3: 4.64659
Sterimol/B4: 7.06186	Sterimol/L: 17.9314

Surface and Volume Properties
Accessible surface: 564.225	Positive charged surface: 291.175	Negative charged surface: 273.049	Volume: 300.875
Hydrophobic surface: 506.652	Hydrophilic surface: 57.573

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.