MMsINC Database Search


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MMsINC code: MMs02859573

Type: Neutral
Formula: C₁₂H₂₂N₂O₄S

SMILES:

S(CC(NC(=O)C)C(O)=O)C(=O)N(CCC)CCC

InChI:

InChI=1/C12H22N2O4S/c1-4-6-14(7-5-2)12(18)19-8-10(11(16)17)13-9(3)15/h10H,4-8H2,1-3H3,(H,13,15)(H,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.7222 kcal/mol

Physical Properties
Molecular Weight: 290.384 g/mol	logS: -1.93869	SlogP: 1.5509	Reactive groups: 0

Topological Properties
Globularity: 0.137165	Sterimol/B1: 2.35821	Sterimol/B2: 3.23071	Sterimol/B3: 5.06228
Sterimol/B4: 7.8073	Sterimol/L: 14.5885

Surface and Volume Properties
Accessible surface: 567.167	Positive charged surface: 381.794	Negative charged surface: 185.373	Volume: 280.125
Hydrophobic surface: 351.411	Hydrophilic surface: 215.756

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02859574
PUBCHEM-ZINC02032779