MMsINC Database Search


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MMsINC code: MMs00655837

Type: Neutral
Formula: C₁₃H₁₄N₂O₄S

SMILES:

S(C1CC(=O)N(CCC)C1=O)c1ncccc1C(O)=O

InChI:

InChI=1/C13H14N2O4S/c1-2-6-15-10(16)7-9(12(15)17)20-11-8(13(18)19)4-3-5-14-11/h3-5,9H,2,6-7H2,1H3,(H,18,19)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0227 kcal/mol

Physical Properties
Molecular Weight: 294.331 g/mol	logS: -2.44243	SlogP: 1.4094	Reactive groups: 0

Topological Properties
Globularity: 0.0862373	Sterimol/B1: 2.55803	Sterimol/B2: 3.29576	Sterimol/B3: 4.36232
Sterimol/B4: 6.20676	Sterimol/L: 14.4988

Surface and Volume Properties
Accessible surface: 497.628	Positive charged surface: 324.863	Negative charged surface: 172.765	Volume: 256.75
Hydrophobic surface: 302.116	Hydrophilic surface: 195.512

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00655838
CHEMBRIDGE-ZINC01060225