MMsINC Database Search


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MMsINC code: MMs02322823

Type: Neutral
Formula: C₂₂H₂₃Cl₂N₂S+

SMILES:

ClCC[NH+](CCN1c2c3c(ccc2Sc2c1cccc2)cccc3)CCCl

InChI:

InChI=1/C22H22Cl2N2S/c23-11-13-25(14-12-24)15-16-26-19-7-3-4-8-20(19)27-21-10-9-17-5-1-2-6-18(17)22(21)26/h1-10H,11-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.809 kcal/mol

Physical Properties
Molecular Weight: 418.412 g/mol	logS: -7.02214	SlogP: 4.805	Reactive groups: 1

Topological Properties
Globularity: 0.245345	Sterimol/B1: 2.28855	Sterimol/B2: 3.55992	Sterimol/B3: 6.54937
Sterimol/B4: 10.2225	Sterimol/L: 14.2776

Surface and Volume Properties
Accessible surface: 660.994	Positive charged surface: 320.093	Negative charged surface: 331.858	Volume: 396.125
Hydrophobic surface: 467.153	Hydrophilic surface: 193.841

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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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Ions/Tautomers related molecules

MMs02322824
NCID-ZINC01690559