MMsINC Database Search


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MMsINC code: MMs00606596

Type: Neutral
Formula: C₁₂H₁₃N₃O₂S

SMILES:

S(CC(=O)NC)C1=Nc2c(cccc2)C(=O)N1C

InChI:

InChI=1/C12H13N3O2S/c1-13-10(16)7-18-12-14-9-6-4-3-5-8(9)11(17)15(12)2/h3-6H,7H2,1-2H3,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0142 kcal/mol

Physical Properties
Molecular Weight: 263.321 g/mol	logS: -3.30587	SlogP: 1.2389	Reactive groups: 0

Topological Properties
Globularity: 0.0119144	Sterimol/B1: 2.37464	Sterimol/B2: 2.50799	Sterimol/B3: 4.51035
Sterimol/B4: 6.05297	Sterimol/L: 14.9019

Surface and Volume Properties
Accessible surface: 479.958	Positive charged surface: 333.473	Negative charged surface: 146.485	Volume: 237.5
Hydrophobic surface: 351.912	Hydrophilic surface: 128.046

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.