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PUBCHEM-ZINC06891405

MMsINC code: MMs03892258

Type: Ionized
Formula: C₂₀H₂₆ClN₂O₂S+

SMILES:

Clc1cc(S(=O)(=O)N(CC)C2CC[NH+](C2)Cc2ccccc2)ccc1C

InChI:

InChI=1/C20H25ClN2O2S/c1-3-23(26(24,25)19-10-9-16(2)20(21)13-19)18-11-12-22(15-18)14-17-7-5-4-6-8-17/h4-10,13,18H,3,11-12,14-15H2,1-2H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6147 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 393.959 g/mol	logS: -4.51242	SlogP: 2.78282	Reactive groups: 0

Topological Properties
Globularity: 0.098895	Sterimol/B1: 2.4651	Sterimol/B2: 3.90503	Sterimol/B3: 5.21219
Sterimol/B4: 8.8256	Sterimol/L: 17.6541

Surface and Volume Properties
Accessible surface: 649.154	Positive charged surface: 375.157	Negative charged surface: 273.997	Volume: 376.375
Hydrophobic surface: 562.953	Hydrophilic surface: 86.201

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

MMs03892257
PUBCHEM-ZINC06891405