MMsINC Database Search


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MMsINC code: MMs00842392

Type: Ionized
Formula: C₁₄H₁₇N₂O₃S-

SMILES:

S(CC(=O)N1CCCCCC1)c1ncccc1C(=O)[O-]

InChI:

InChI=1/C14H18N2O3S/c17-12(16-8-3-1-2-4-9-16)10-20-13-11(14(18)19)6-5-7-15-13/h5-7H,1-4,8-10H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6739 kcal/mol

Physical Properties
Molecular Weight: 293.367 g/mol	logS: -2.71175	SlogP: 0.9398	Reactive groups: 0

Topological Properties
Globularity: 0.0520685	Sterimol/B1: 2.71565	Sterimol/B2: 2.91028	Sterimol/B3: 3.68829
Sterimol/B4: 6.35418	Sterimol/L: 15.0409

Surface and Volume Properties
Accessible surface: 526.465	Positive charged surface: 333.286	Negative charged surface: 193.179	Volume: 272.375
Hydrophobic surface: 373.03	Hydrophilic surface: 153.435

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00842391
CHEMDIV-ZINC00217942