MMsINC Database Search


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MMsINC code: MMs03560869

Type: Neutral
Formula: C₉H₁₈N₂O₃S

SMILES:

S(CCC(NC(=O)NCCC)C(O)=O)C

InChI:

InChI=1/C9H18N2O3S/c1-3-5-10-9(14)11-7(8(12)13)4-6-15-2/h7H,3-6H2,1-2H3,(H,12,13)(H2,10,11,14)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.41182 kcal/mol

Physical Properties
Molecular Weight: 234.32 g/mol	logS: -1.3228	SlogP: 0.9019	Reactive groups: 1

Topological Properties
Globularity: 0.0503891	Sterimol/B1: 2.85404	Sterimol/B2: 3.16317	Sterimol/B3: 4.07027
Sterimol/B4: 6.89385	Sterimol/L: 14.5802

Surface and Volume Properties
Accessible surface: 487.75	Positive charged surface: 326.466	Negative charged surface: 161.285	Volume: 224.5
Hydrophobic surface: 283.723	Hydrophilic surface: 204.027

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

MMs03560870
PUBCHEM-ZINC06138686