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PUBCHEM-ZINC03662380

MMsINC code: MMs03036348

Type: Ionized
Formula: C₂₂H₃₁ClN₃OS+

SMILES:

Clc1ccc(NC(=S)N(Cc2occc2)CCC[NH+]2CCCCCC2)cc1C

InChI:

InChI=1/C22H30ClN3OS/c1-18-16-19(9-10-21(18)23)24-22(28)26(17-20-8-6-15-27-20)14-7-13-25-11-4-2-3-5-12-25/h6,8-10,15-16H,2-5,7,11-14,17H2,1H3,(H,24,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8918 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 421.029 g/mol	logS: -6.2212	SlogP: 4.55582	Reactive groups: 0

Topological Properties
Globularity: 0.0623717	Sterimol/B1: 1.98252	Sterimol/B2: 4.14505	Sterimol/B3: 4.38167
Sterimol/B4: 12.1935	Sterimol/L: 18.575

Surface and Volume Properties
Accessible surface: 720.985	Positive charged surface: 446.955	Negative charged surface: 274.03	Volume: 422.125
Hydrophobic surface: 642.889	Hydrophilic surface: 78.096

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03036347
PUBCHEM-ZINC03662380