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CHEMDIV-ZINC04758398

MMsINC code: MMs00947622

Type: Ionized
Formula: C₂₃H₂₅ClN₃O₃S₂+

SMILES:

Clc1ccc(cc1)C([NH+]1CCN(CC1)C(=O)CNS(=O)(=O)c1sccc1)c1ccccc1

InChI:

InChI=1/C23H24ClN3O3S2/c24-20-10-8-19(9-11-20)23(18-5-2-1-3-6-18)27-14-12-26(13-15-27)21(28)17-25-32(29,30)22-7-4-16-31-22/h1-11,16,23,25H,12-15,17H2/p+1/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3797 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 491.056 g/mol	logS: -5.54688	SlogP: 2.292	Reactive groups: 0

Topological Properties
Globularity: 0.100812	Sterimol/B1: 2.31369	Sterimol/B2: 3.33536	Sterimol/B3: 5.18066
Sterimol/B4: 10.4871	Sterimol/L: 18.0772

Surface and Volume Properties
Accessible surface: 748.385	Positive charged surface: 384.065	Negative charged surface: 364.32	Volume: 441.875
Hydrophobic surface: 621.215	Hydrophilic surface: 127.17

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00947621
CHEMDIV-ZINC04758398