MMsINC Database Search


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MMsINC code: MMs01786722

Type: Neutral
Formula: C₉H₁₈N₂O₃S

SMILES:

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

InChI:

InChI=1/C9H18N2O3S/c1-6(2)10-9(14)11-7(8(12)13)4-5-15-3/h6-7H,4-5H2,1-3H3,(H,12,13)(H2,10,11,14)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.62245 kcal/mol

Physical Properties
Molecular Weight: 234.32 g/mol	logS: -1.44824	SlogP: 0.9003	Reactive groups: 1

Topological Properties
Globularity: 0.0841983	Sterimol/B1: 2.11776	Sterimol/B2: 4.19906	Sterimol/B3: 4.31567
Sterimol/B4: 6.50479	Sterimol/L: 13.7656

Surface and Volume Properties
Accessible surface: 483.512	Positive charged surface: 311.379	Negative charged surface: 172.133	Volume: 223.5
Hydrophobic surface: 265.887	Hydrophilic surface: 217.625

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

MMs01786723
IBS-ZINC02107402