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MMsINC code: MMs03020447

Type: Ionized
Formula: C₂₁H₂₇ClN₂OS+2

SMILES:

Clc1cc2c(Sc3c(CC2[NH+]2CC[NH+](CC2)CCCO)cccc3)cc1

InChI:

InChI=1/C21H25ClN2OS/c22-17-6-7-21-18(15-17)19(14-16-4-1-2-5-20(16)26-21)24-11-9-23(10-12-24)8-3-13-25/h1-2,4-7,15,19,25H,3,8-14H2/p+2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.547 kcal/mol

Physical Properties
Molecular Weight: 390.979 g/mol	logS: -5.01693	SlogP: 1.34967	Reactive groups: 0

Topological Properties
Globularity: 0.105935	Sterimol/B1: 2.20485	Sterimol/B2: 4.07273	Sterimol/B3: 4.64024
Sterimol/B4: 9.47125	Sterimol/L: 17.7528

Surface and Volume Properties
Accessible surface: 647.871	Positive charged surface: 412.276	Negative charged surface: 235.595	Volume: 382.25
Hydrophobic surface: 534.937	Hydrophilic surface: 112.934

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs03020446
PUBCHEM-ZINC03607206