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MMsINC code: MMs02371119

Type: Neutral
Formula: C₂₄H₃₀ClN₂S+

SMILES:

Clc1cc2N(c3c(Sc2cc1)cccc3)CCC[NH+]1CCCC12CCCCC2

InChI:

InChI=1/C24H29ClN2S/c25-19-10-11-23-21(18-19)27(20-8-2-3-9-22(20)28-23)17-7-16-26-15-6-14-24(26)12-4-1-5-13-24/h2-3,8-11,18H,1,4-7,12-17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.107 kcal/mol

Physical Properties
Molecular Weight: 414.037 g/mol	logS: -6.57328	SlogP: 5.7144	Reactive groups: 0

Topological Properties
Globularity: 0.0810243	Sterimol/B1: 2.65237	Sterimol/B2: 4.03483	Sterimol/B3: 4.0656
Sterimol/B4: 10.926	Sterimol/L: 16.3556

Surface and Volume Properties
Accessible surface: 675.433	Positive charged surface: 421.86	Negative charged surface: 253.574	Volume: 415.75
Hydrophobic surface: 622.424	Hydrophilic surface: 53.009

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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: 0

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Ions/Tautomers related molecules

MMs02371120
NCID-ZINC01843302