MMsINC Database Search


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MMsINC code: MMs00263921

Type: Ionized
Formula: C₁₁H₁₃N₂O₃S-

SMILES:

S(CCC(NC(=O)c1cccnc1)C(=O)[O-])C

InChI:

InChI=1/C11H14N2O3S/c1-17-6-4-9(11(15)16)13-10(14)8-3-2-5-12-7-8/h2-3,5,7,9H,4,6H2,1H3,(H,13,14)(H,15,16)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9879 kcal/mol

Physical Properties
Molecular Weight: 253.302 g/mol	logS: -1.72281	SlogP: -0.317	Reactive groups: 0

Topological Properties
Globularity: 0.108151	Sterimol/B1: 2.07277	Sterimol/B2: 3.10553	Sterimol/B3: 3.8164
Sterimol/B4: 8.47352	Sterimol/L: 13.1445

Surface and Volume Properties
Accessible surface: 475.423	Positive charged surface: 267.626	Negative charged surface: 207.797	Volume: 230.75
Hydrophobic surface: 302.198	Hydrophilic surface: 173.225

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00263920
ASINEX-ZINC02115980