MMsINC Database Search


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MMsINC code: MMs01840187

Type: Neutral
Formula: C₁₀H₂₀NO₄PS₂

SMILES:

S(P(=S)(OCC)C)CC(=O)NC(C(C)C)C(O)=O

InChI:

InChI=1/C10H20NO4PS2/c1-5-15-16(4,17)18-6-8(12)11-9(7(2)3)10(13)14/h7,9H,5-6H2,1-4H3,(H,11,12)(H,13,14)/t9-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4605 kcal/mol

Physical Properties
Molecular Weight: 313.379 g/mol	logS: -2.94027	SlogP: 1.9208	Reactive groups: 0

Topological Properties
Globularity: 0.0837615	Sterimol/B1: 2.69418	Sterimol/B2: 3.79918	Sterimol/B3: 4.44778
Sterimol/B4: 5.48295	Sterimol/L: 15.2518

Surface and Volume Properties
Accessible surface: 536.955	Positive charged surface: 325.903	Negative charged surface: 211.052	Volume: 277.125
Hydrophobic surface: 272.294	Hydrophilic surface: 264.661

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs01840188
IBS-ZINC02350531