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MMsINC code: MMs02456686

Type: Ionized
Formula: C₁₆H₂₃Cl₂N₃O₃S+2

SMILES:

ClCC[N+]1(CC[NH+](CC1)CCCl)Cc1cc2S(=O)(=O)NC(=O)c2cc1

InChI:

InChI=1/C16H21Cl2N3O3S/c17-3-5-20-6-9-21(8-4-18,10-7-20)12-13-1-2-14-15(11-13)25(23,24)19-16(14)22/h1-2,11H,3-10,12H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.49 kcal/mol

Physical Properties
Molecular Weight: 408.35 g/mol	logS: -3.22643	SlogP: 0.078	Reactive groups: 1

Topological Properties
Globularity: 0.071385	Sterimol/B1: 3.19216	Sterimol/B2: 3.253	Sterimol/B3: 3.91384
Sterimol/B4: 8.20812	Sterimol/L: 17.4169

Surface and Volume Properties
Accessible surface: 605.03	Positive charged surface: 320.564	Negative charged surface: 284.465	Volume: 355.125
Hydrophobic surface: 274.208	Hydrophilic surface: 330.822

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

search links for this molecule:

Parent related molecule:

MMs02456685
NCID-ZINC05373239