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MMsINC code: MMs03057578

Type: Neutral
Formula: C₁₅H₁₆Cl₂N₂S

SMILES:

Clc1cc(Cl)ccc1C(N1CCNCC1)c1sccc1

InChI:

InChI=1/C15H16Cl2N2S/c16-11-3-4-12(13(17)10-11)15(14-2-1-9-20-14)19-7-5-18-6-8-19/h1-4,9-10,15,18H,5-8H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1072 kcal/mol

Physical Properties
Molecular Weight: 327.279 g/mol	logS: -4.21526	SlogP: 4.145	Reactive groups: 0

Topological Properties
Globularity: 0.208349	Sterimol/B1: 2.44604	Sterimol/B2: 3.80333	Sterimol/B3: 4.52622
Sterimol/B4: 9.08777	Sterimol/L: 12.7775

Surface and Volume Properties
Accessible surface: 512.988	Positive charged surface: 271.927	Negative charged surface: 241.061	Volume: 291.375
Hydrophobic surface: 481.657	Hydrophilic surface: 31.331

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs03057579
PUBCHEM-ZINC03724777