MMsINC Database Search


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MMsINC code: MMs00484151

Type: Neutral
Formula: C₁₀H₁₉N₃O₄S

SMILES:

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

InChI:

InChI=1/C10H19N3O4S/c1-18-5-4-6(11)9(15)13-7(10(16)17)2-3-8(12)14/h6-7H,2-5,11H2,1H3,(H2,12,14)(H,13,15)(H,16,17)/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9773 kcal/mol

Physical Properties
Molecular Weight: 277.345 g/mol	logS: -1.00621	SlogP: -1.0983	Reactive groups: 0

Topological Properties
Globularity: 0.103393	Sterimol/B1: 2.17048	Sterimol/B2: 3.90271	Sterimol/B3: 5.69508
Sterimol/B4: 6.42151	Sterimol/L: 15.3884

Surface and Volume Properties
Accessible surface: 524.7	Positive charged surface: 337.329	Negative charged surface: 187.37	Volume: 250.25
Hydrophobic surface: 208.424	Hydrophilic surface: 316.276

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules

MMs00484152
BACHEM-ZINC02561071