MMsINC Database Search


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MMsINC code: MMs00073646

Type: Neutral
Formula: C₁₄H₁₂N₄O₃S

SMILES:

Sc1nc2N(C)C(=O)NC(=O)c2n1CC(=O)c1ccccc1

InChI:

InChI=1/C14H12N4O3S/c1-17-11-10(12(20)16-13(17)21)18(14(22)15-11)7-9(19)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,15,22)(H,16,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.2271 kcal/mol

Physical Properties
Molecular Weight: 316.341 g/mol	logS: -4.51329	SlogP: 1.6207	Reactive groups: 0

Topological Properties
Globularity: 0.0791554	Sterimol/B1: 3.46435	Sterimol/B2: 3.86436	Sterimol/B3: 5.07896
Sterimol/B4: 5.09051	Sterimol/L: 15.8129

Surface and Volume Properties
Accessible surface: 516.854	Positive charged surface: 293.005	Negative charged surface: 223.85	Volume: 269.75
Hydrophobic surface: 302.805	Hydrophilic surface: 214.049

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.