MMsINC Database Search


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MMsINC code: MMs01084380

Type: Neutral
Formula: C₁₈H₂₃NS₂

SMILES:

S(Cc1ccccc1)CCNCCSCc1ccccc1

InChI:

InChI=1/C18H23NS2/c1-3-7-17(8-4-1)15-20-13-11-19-12-14-21-16-18-9-5-2-6-10-18/h1-10,19H,11-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8205 kcal/mol

Physical Properties
Molecular Weight: 317.521 g/mol	logS: -4.87704	SlogP: 4.9756	Reactive groups: 0

Topological Properties
Globularity: 0.0229023	Sterimol/B1: 2.09904	Sterimol/B2: 3.61127	Sterimol/B3: 3.67696
Sterimol/B4: 4.15634	Sterimol/L: 22.9776

Surface and Volume Properties
Accessible surface: 655.794	Positive charged surface: 415.474	Negative charged surface: 240.321	Volume: 331
Hydrophobic surface: 568.088	Hydrophilic surface: 87.706

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01084381
CHEMSTAR-ZINC03151756