MMsINC Database Search


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MMsINC code: MMs02349914

Type: Neutral
Formula: C₂₁H₂₄N₂OS₂

SMILES:

S1c2c(N(c3c1cccc3)C(=O)CSCCN1CCCCC1)cccc2

InChI:

InChI=1/C21H24N2OS2/c24-21(16-25-15-14-22-12-6-1-7-13-22)23-17-8-2-4-10-19(17)26-20-11-5-3-9-18(20)23/h2-5,8-11H,1,6-7,12-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.089 kcal/mol

Physical Properties
Molecular Weight: 384.568 g/mol	logS: -5.55281	SlogP: 5.035	Reactive groups: 0

Topological Properties
Globularity: 0.0417564	Sterimol/B1: 2.77668	Sterimol/B2: 3.31255	Sterimol/B3: 4.30394
Sterimol/B4: 8.47215	Sterimol/L: 18.6912

Surface and Volume Properties
Accessible surface: 649.064	Positive charged surface: 413.011	Negative charged surface: 236.053	Volume: 366.75
Hydrophobic surface: 559.04	Hydrophilic surface: 90.024

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

MMs02349915
NCID-ZINC01726196