MMsINC Database Search


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MMsINC code: MMs02862001

Type: Neutral
Formula: C₉H₂₃NOPS₃+

SMILES:

S(P(SC)(SC)=O)CC[N+](CC)(CC)C

InChI:

InChI=1/C9H23NOPS3/c1-6-10(3,7-2)8-9-15-12(11,13-4)14-5/h6-9H2,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2963 kcal/mol

Physical Properties
Molecular Weight: 288.461 g/mol	logS: -2.83559	SlogP: 2.9699	Reactive groups: 0

Topological Properties
Globularity: 0.12884	Sterimol/B1: 2.5414	Sterimol/B2: 3.31799	Sterimol/B3: 5.08418
Sterimol/B4: 5.64514	Sterimol/L: 14.1355

Surface and Volume Properties
Accessible surface: 486.457	Positive charged surface: 295.082	Negative charged surface: 191.375	Volume: 273.375
Hydrophobic surface: 312.647	Hydrophilic surface: 173.81

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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: no related molecules available.