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MMsINC code: MMs02279228

Type: Ionized
Formula: C₁₂H₂₀NOS₂+

SMILES:

S(CC([NH2+]Cc1ccccc1)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/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.722 kcal/mol

Physical Properties
Molecular Weight: 258.43 g/mol	logS: -2.58771	SlogP: 1.431	Reactive groups: 0

Topological Properties
Globularity: 0.0854807	Sterimol/B1: 2.87086	Sterimol/B2: 3.29679	Sterimol/B3: 4.31123
Sterimol/B4: 7.03223	Sterimol/L: 15.0003

Surface and Volume Properties
Accessible surface: 514.636	Positive charged surface: 338.771	Negative charged surface: 175.866	Volume: 260
Hydrophobic surface: 392.904	Hydrophilic surface: 121.732

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02279227
NCID-ZINC01635509