MMsINC Database Search


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MMsINC code: MMs00307696

Type: Ionized
Formula: C₁₇H₁₄N₃O₂S-

SMILES:

S(CC(=O)[O-])c1nnc(n1Cc1ccccc1)-c1ccccc1

InChI:

InChI=1/C17H15N3O2S/c21-15(22)12-23-17-19-18-16(14-9-5-2-6-10-14)20(17)11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.993 kcal/mol

Physical Properties
Molecular Weight: 324.384 g/mol	logS: -6.21038	SlogP: 2.1018	Reactive groups: 0

Topological Properties
Globularity: 0.117442	Sterimol/B1: 2.41322	Sterimol/B2: 3.48346	Sterimol/B3: 3.85326
Sterimol/B4: 8.05189	Sterimol/L: 15.4771

Surface and Volume Properties
Accessible surface: 543.08	Positive charged surface: 267	Negative charged surface: 276.08	Volume: 301.875
Hydrophobic surface: 375.501	Hydrophilic surface: 167.579

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

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Parent related molecule:

MMs00307695
ASINEX-ZINC04130486