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MMsINC code: MMs02732731

Type: Ionized
Formula: C₂₀H₂₄Cl₂N₂OS+2

SMILES:

Clc1cc2c(Sc3c(CC2[NH+]2CC[NH+](CC2)CCO)cc(Cl)cc3)cc1

InChI:

InChI=1/C20H22Cl2N2OS/c21-15-1-3-19-14(11-15)12-18(17-13-16(22)2-4-20(17)26-19)24-7-5-23(6-8-24)9-10-25/h1-4,11,13,18,25H,5-10,12H2/p+2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.169 kcal/mol

Physical Properties
Molecular Weight: 411.397 g/mol	logS: -5.54945	SlogP: 1.61297	Reactive groups: 0

Topological Properties
Globularity: 0.13223	Sterimol/B1: 3.87479	Sterimol/B2: 3.88075	Sterimol/B3: 4.67081
Sterimol/B4: 8.94604	Sterimol/L: 16.1954

Surface and Volume Properties
Accessible surface: 641.76	Positive charged surface: 373.272	Negative charged surface: 268.487	Volume: 382.125
Hydrophobic surface: 539.467	Hydrophilic surface: 102.293

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:

MMs02732730
PUBCHEM-ZINC00717570