MMsINC Database Search


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MMsINC code: MMs02142375

Type: Neutral
Formula: C₁₀H₁₆N₂O₄S

SMILES:

S(CC(=O)NC1CCCCNC1=O)CC(O)=O

InChI:

InChI=1/C10H16N2O4S/c13-8(5-17-6-9(14)15)12-7-3-1-2-4-11-10(7)16/h7H,1-6H2,(H,11,16)(H,12,13)(H,14,15)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0053 kcal/mol

Physical Properties
Molecular Weight: 260.314 g/mol	logS: -1.67755	SlogP: -0.4109	Reactive groups: 0

Topological Properties
Globularity: 0.048637	Sterimol/B1: 2.49736	Sterimol/B2: 2.67784	Sterimol/B3: 4.52324
Sterimol/B4: 4.79734	Sterimol/L: 16.4935

Surface and Volume Properties
Accessible surface: 477.925	Positive charged surface: 325.563	Negative charged surface: 152.362	Volume: 230.25
Hydrophobic surface: 244.779	Hydrophilic surface: 233.146

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02142376
MAYBRIDGE-ZINC00153346