MMsINC Database Search


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MMsINC code: MMs03706586

Type: Neutral
Formula: C₁₄H₂₈N₂O₃S

SMILES:

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

InChI:

InChI=1/C14H28N2O3S/c1-4-6-9-16(10-7-5-2)14(19)15-12(13(17)18)8-11-20-3/h12H,4-11H2,1-3H3,(H,15,19)(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.62064 kcal/mol

Physical Properties
Molecular Weight: 304.455 g/mol	logS: -2.77623	SlogP: 2.8045	Reactive groups: 0

Topological Properties
Globularity: 0.0952213	Sterimol/B1: 2.21941	Sterimol/B2: 2.96739	Sterimol/B3: 4.20099
Sterimol/B4: 10.9348	Sterimol/L: 16.7784

Surface and Volume Properties
Accessible surface: 593.396	Positive charged surface: 403.205	Negative charged surface: 190.191	Volume: 313.75
Hydrophobic surface: 400.294	Hydrophilic surface: 193.102

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03706587
PUBCHEM-ZINC06397480