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MMsINC code: MMs02732782

Type: Ionized
Formula: C₂₀H₂₇ClN₂OS+2

SMILES:

Clc1cc(C([NH+]2CC[NH+](CC2)CCO)C)c(Sc2ccccc2)cc1

InChI:

InChI=1/C20H25ClN2OS/c1-16(23-11-9-22(10-12-23)13-14-24)19-15-17(21)7-8-20(19)25-18-5-3-2-4-6-18/h2-8,15-16,24H,9-14H2,1H3/p+2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.832 kcal/mol

Physical Properties
Molecular Weight: 378.968 g/mol	logS: -4.9585	SlogP: 1.4234	Reactive groups: 0

Topological Properties
Globularity: 0.155593	Sterimol/B1: 2.34952	Sterimol/B2: 5.49539	Sterimol/B3: 6.32581
Sterimol/B4: 6.86423	Sterimol/L: 17.039

Surface and Volume Properties
Accessible surface: 642.456	Positive charged surface: 410.05	Negative charged surface: 232.406	Volume: 375.125
Hydrophobic surface: 529.308	Hydrophilic surface: 113.148

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

search links for this molecule:

Parent related molecule:

MMs02732781
PUBCHEM-ZINC00717620