MMsINC Database Search


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MMsINC code: MMs01432366

Type: Neutral
Formula: C₁₆H₂₀N₂OS₂

SMILES:

s1cccc1C(N(C)C)CNC(=O)c1ccccc1SC

InChI:

InChI=1/C16H20N2OS2/c1-18(2)13(15-9-6-10-21-15)11-17-16(19)12-7-4-5-8-14(12)20-3/h4-10,13H,11H2,1-3H3,(H,17,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.775 kcal/mol

Physical Properties
Molecular Weight: 320.481 g/mol	logS: -4.02487	SlogP: 3.5982	Reactive groups: 0

Topological Properties
Globularity: 0.0693595	Sterimol/B1: 2.2222	Sterimol/B2: 4.11479	Sterimol/B3: 5.67405
Sterimol/B4: 5.73397	Sterimol/L: 15.535

Surface and Volume Properties
Accessible surface: 557.027	Positive charged surface: 341.106	Negative charged surface: 215.921	Volume: 308.25
Hydrophobic surface: 498.99	Hydrophilic surface: 58.037

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

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

MMs01432367
ENAMINE-ZINC03421846