MMsINC Database Search


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MMsINC code: MMs00267810

Type: Ionized
Formula: C₁₂H₁₄N₃O₃S-

SMILES:

S=C(NCc1ccccc1)NC(CC(=O)N)C(=O)[O-]

InChI:

InChI=1/C12H15N3O3S/c13-10(16)6-9(11(17)18)15-12(19)14-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,16)(H,17,18)(H2,14,15,19)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5321 kcal/mol

Physical Properties
Molecular Weight: 280.328 g/mol	logS: -3.00564	SlogP: -1.089	Reactive groups: 1

Topological Properties
Globularity: 0.0981132	Sterimol/B1: 2.7746	Sterimol/B2: 4.6074	Sterimol/B3: 4.66339
Sterimol/B4: 5.53441	Sterimol/L: 14.5022

Surface and Volume Properties
Accessible surface: 514.356	Positive charged surface: 269.735	Negative charged surface: 244.621	Volume: 254.25
Hydrophobic surface: 258.042	Hydrophilic surface: 256.314

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs00267809
ASINEX-ZINC02291110