MMsINC Database Search


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MMsINC code: MMs02142374

Type: Ionized
Formula: C₁₀H₁₅N₂O₄S-

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)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3446 kcal/mol

Physical Properties
Molecular Weight: 259.306 g/mol	logS: -1.938	SlogP: -1.7456	Reactive groups: 0

Topological Properties
Globularity: 0.14752	Sterimol/B1: 2.7278	Sterimol/B2: 3.47318	Sterimol/B3: 4.95156
Sterimol/B4: 5.77871	Sterimol/L: 13.8959

Surface and Volume Properties
Accessible surface: 463.361	Positive charged surface: 267.555	Negative charged surface: 195.805	Volume: 228.125
Hydrophobic surface: 232.458	Hydrophilic surface: 230.903

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs02142373
MAYBRIDGE-ZINC00153341