MMsINC Database Search


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MMsINC code: MMs02327791

Type: Neutral
Formula: C₂₃H₂₅Cl₂N₂S+

SMILES:

ClCC[NH+](CCN1c2cc(ccc2Sc2c1c1c(cc2)cccc1)C)CCCl

InChI:

InChI=1/C23H24Cl2N2S/c1-17-6-8-21-20(16-17)27(15-14-26(12-10-24)13-11-25)23-19-5-3-2-4-18(19)7-9-22(23)28-21/h2-9,16H,10-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.797 kcal/mol

Physical Properties
Molecular Weight: 432.439 g/mol	logS: -7.49606	SlogP: 5.11342	Reactive groups: 1

Topological Properties
Globularity: 0.268411	Sterimol/B1: 2.67063	Sterimol/B2: 3.41275	Sterimol/B3: 6.37304
Sterimol/B4: 10.6386	Sterimol/L: 14.3253

Surface and Volume Properties
Accessible surface: 686.275	Positive charged surface: 341.912	Negative charged surface: 335.032	Volume: 413
Hydrophobic surface: 493.288	Hydrophilic surface: 192.987

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02327792
NCID-ZINC01697169