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MMsINC code: MMs02308502

Type: Neutral
Formula: C₂₁H₂₅Cl₂N₃S

SMILES:

Clc1cc2Sc3c(N(c2cc1)CCCN1CCN(CC1)CCCl)cccc3

InChI:

InChI=1/C21H25Cl2N3S/c22-8-11-25-14-12-24(13-15-25)9-3-10-26-18-4-1-2-5-20(18)27-21-16-17(23)6-7-19(21)26/h1-2,4-7,16H,3,8-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.462 kcal/mol

Physical Properties
Molecular Weight: 422.424 g/mol	logS: -5.38616	SlogP: 5.1892	Reactive groups: 1

Topological Properties
Globularity: 0.0747632	Sterimol/B1: 2.42186	Sterimol/B2: 3.36949	Sterimol/B3: 4.56192
Sterimol/B4: 11.1281	Sterimol/L: 17.9384

Surface and Volume Properties
Accessible surface: 680.193	Positive charged surface: 390.521	Negative charged surface: 289.673	Volume: 392
Hydrophobic surface: 560.893	Hydrophilic surface: 119.3

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

MMs02308504
NCID-ZINC01672452