MMsINC Database Search


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MMsINC code: MMs02322548

Type: Neutral
Formula: C₁₅H₂₂Cl₂N₂O₂S

SMILES:

ClCCN(CCCl)c1ccc(cc1)CSCCC(N)C(O)=O

InChI:

InChI=1/C15H22Cl2N2O2S/c16-6-8-19(9-7-17)13-3-1-12(2-4-13)11-22-10-5-14(18)15(20)21/h1-4,14H,5-11,18H2,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3647 kcal/mol

Physical Properties
Molecular Weight: 365.325 g/mol	logS: -3.69726	SlogP: 3.2722	Reactive groups: 1

Topological Properties
Globularity: 0.0425667	Sterimol/B1: 3.48254	Sterimol/B2: 3.58823	Sterimol/B3: 3.79665
Sterimol/B4: 7.33831	Sterimol/L: 18.1932

Surface and Volume Properties
Accessible surface: 639.575	Positive charged surface: 357.881	Negative charged surface: 281.694	Volume: 332.5
Hydrophobic surface: 307.92	Hydrophilic surface: 331.655

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.