MMsINC Database Search


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MMsINC code: MMs01443568

Type: Ionized
Formula: C₂₀H₂₇ClN₅O₂S+

SMILES:

Clc1cc(N2CCN(CC2)c2ncc(S(=O)(=O)N3CC[NH+](CC3)C)cc2)ccc1

InChI:

InChI=1/C20H26ClN5O2S/c1-23-7-13-26(14-8-23)29(27,28)19-5-6-20(22-16-19)25-11-9-24(10-12-25)18-4-2-3-17(21)15-18/h2-6,15-16H,7-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.195 kcal/mol

Physical Properties
Molecular Weight: 436.988 g/mol	logS: -2.90619	SlogP: 0.5806	Reactive groups: 0

Topological Properties
Globularity: 0.0932476	Sterimol/B1: 2.25244	Sterimol/B2: 3.09804	Sterimol/B3: 5.25752
Sterimol/B4: 8.1912	Sterimol/L: 18.5074

Surface and Volume Properties
Accessible surface: 679.178	Positive charged surface: 465.747	Negative charged surface: 213.43	Volume: 402.25
Hydrophobic surface: 538.194	Hydrophilic surface: 140.984

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs01443567
ENAMINE-ZINC03440233