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MMsINC code: MMs01209620

Type: Ionized
Formula: C₁₆H₂₂Cl₂N₃O₂S+

SMILES:

Clc1cc(ccc1Cl)C1SCC(=O)N1C(C(=O)NCC[NH+](C)C)C

InChI:

InChI=1/C16H21Cl2N3O2S/c1-10(15(23)19-6-7-20(2)3)21-14(22)9-24-16(21)11-4-5-12(17)13(18)8-11/h4-5,8,10,16H,6-7,9H2,1-3H3,(H,19,23)/p+1/t10-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1219 kcal/mol

Physical Properties
Molecular Weight: 391.343 g/mol	logS: -4.28833	SlogP: 1.3121	Reactive groups: 0

Topological Properties
Globularity: 0.150885	Sterimol/B1: 2.08467	Sterimol/B2: 2.40567	Sterimol/B3: 6.02919
Sterimol/B4: 10.0126	Sterimol/L: 14.8184

Surface and Volume Properties
Accessible surface: 624.823	Positive charged surface: 383.051	Negative charged surface: 241.772	Volume: 353.375
Hydrophobic surface: 457.446	Hydrophilic surface: 167.377

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

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:

MMs01209619
COMGENEX-ZINC06777281