MMsINC Database Search


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MMsINC code: MMs00451367

Type: Neutral
Formula: C₁₄H₂₅N₃O₄S

SMILES:

S(CCC(NC(=O)C1CCN(CC1)C(=O)C(N)C)C(O)=O)C

InChI:

InChI=1/C14H25N3O4S/c1-9(15)13(19)17-6-3-10(4-7-17)12(18)16-11(14(20)21)5-8-22-2/h9-11H,3-8,15H2,1-2H3,(H,16,18)(H,20,21)/t9-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0016 kcal/mol

Physical Properties
Molecular Weight: 331.437 g/mol	logS: -1.34661	SlogP: -0.1053	Reactive groups: 0

Topological Properties
Globularity: 0.0879903	Sterimol/B1: 2.55818	Sterimol/B2: 4.81072	Sterimol/B3: 5.19492
Sterimol/B4: 5.84505	Sterimol/L: 17.1899

Surface and Volume Properties
Accessible surface: 593.191	Positive charged surface: 398.992	Negative charged surface: 194.198	Volume: 313.375
Hydrophobic surface: 333.517	Hydrophilic surface: 259.674

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.