MMsINC Database Search


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MMsINC code: MMs00635590

Type: Neutral
Formula: C₁₅H₁₄Cl₂N₂S

SMILES:

Clc1cc(NC(=S)Nc2ccc(cc2)CC)ccc1Cl

InChI:

InChI=1/C15H14Cl2N2S/c1-2-10-3-5-11(6-4-10)18-15(20)19-12-7-8-13(16)14(17)9-12/h3-9H,2H2,1H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.58 kcal/mol

Physical Properties
Molecular Weight: 325.263 g/mol	logS: -6.92641	SlogP: 5.36467	Reactive groups: 0

Topological Properties
Globularity: 0.0491447	Sterimol/B1: 2.47857	Sterimol/B2: 4.10497	Sterimol/B3: 4.49239
Sterimol/B4: 4.57705	Sterimol/L: 17.7548

Surface and Volume Properties
Accessible surface: 543.905	Positive charged surface: 258.77	Negative charged surface: 285.135	Volume: 286.625
Hydrophobic surface: 438.984	Hydrophilic surface: 104.921

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.