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MMsINC code: MMs02279227

Type: Neutral
Formula: C₁₂H₁₉NOS₂

SMILES:

S(CC(NCc1ccccc1)CO)CSC

InChI:

InChI=1/C12H19NOS2/c1-15-10-16-9-12(8-14)13-7-11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2384 kcal/mol

Physical Properties
Molecular Weight: 257.422 g/mol	logS: -2.6121	SlogP: 2.4572	Reactive groups: 0

Topological Properties
Globularity: 0.0829865	Sterimol/B1: 2.67364	Sterimol/B2: 3.28153	Sterimol/B3: 4.46378
Sterimol/B4: 7.18804	Sterimol/L: 15.0321

Surface and Volume Properties
Accessible surface: 513.729	Positive charged surface: 331.669	Negative charged surface: 182.06	Volume: 256
Hydrophobic surface: 390.146	Hydrophilic surface: 123.583

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02279228
NCID-ZINC01635509