MMsINC Database Search


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MMsINC code: MMs03797678

Type: Neutral
Formula: C₁₄H₂₈N₂O₃S

SMILES:

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

InChI:

InChI=1/C14H28N2O3S/c1-10(2)6-5-7-11(3)15-14(19)16-12(13(17)18)8-9-20-4/h10-12H,5-9H2,1-4H3,(H,17,18)(H2,15,16,19)/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.02723 kcal/mol

Physical Properties
Molecular Weight: 304.455 g/mol	logS: -3.71089	SlogP: 2.7067	Reactive groups: 1

Topological Properties
Globularity: 0.0630002	Sterimol/B1: 2.56739	Sterimol/B2: 4.14207	Sterimol/B3: 5.31383
Sterimol/B4: 7.80875	Sterimol/L: 15.3175

Surface and Volume Properties
Accessible surface: 619.409	Positive charged surface: 423.004	Negative charged surface: 196.405	Volume: 312.25
Hydrophobic surface: 389.843	Hydrophilic surface: 229.566

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

MMs03797679
PUBCHEM-ZINC06563645