MMsINC Database Search


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MMsINC code: MMs01951219

Type: Neutral
Formula: C₁₈H₁₇Cl₂N₃S

SMILES:

Clc1cc(Cl)ccc1CSc1nnc(n1CC)-c1ccc(cc1)C

InChI:

InChI=1/C18H17Cl2N3S/c1-3-23-17(13-6-4-12(2)5-7-13)21-22-18(23)24-11-14-8-9-15(19)10-16(14)20/h4-10H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2773 kcal/mol

Physical Properties
Molecular Weight: 378.327 g/mol	logS: -8.2238	SlogP: 6.40532	Reactive groups: 0

Topological Properties
Globularity: 0.0358721	Sterimol/B1: 2.43915	Sterimol/B2: 3.3756	Sterimol/B3: 4.40898
Sterimol/B4: 6.75437	Sterimol/L: 20.2786

Surface and Volume Properties
Accessible surface: 620.386	Positive charged surface: 292.992	Negative charged surface: 327.394	Volume: 341.5
Hydrophobic surface: 538.511	Hydrophilic surface: 81.875

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.