MMsINC Database Search


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MMsINC code: MMs00068750

Type: Neutral
Formula: C₁₅H₁₃N₃O₂S

SMILES:

S(C1CC(=O)N(C1=O)c1ccccc1)c1nc(ccn1)C

InChI:

InChI=1/C15H13N3O2S/c1-10-7-8-16-15(17-10)21-12-9-13(19)18(14(12)20)11-5-3-2-4-6-11/h2-8,12H,9H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0671 kcal/mol

Physical Properties
Molecular Weight: 299.354 g/mol	logS: -4.53278	SlogP: 2.20922	Reactive groups: 0

Topological Properties
Globularity: 0.105058	Sterimol/B1: 2.78296	Sterimol/B2: 3.41927	Sterimol/B3: 4.95815
Sterimol/B4: 5.97845	Sterimol/L: 15.0936

Surface and Volume Properties
Accessible surface: 522.434	Positive charged surface: 299.619	Negative charged surface: 222.815	Volume: 272.25
Hydrophobic surface: 410.022	Hydrophilic surface: 112.412

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.