MMsINC Database Search


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MMsINC code: MMs00255073

Type: Neutral
Formula: C₁₄H₁₅N₃O₂S

SMILES:

S1C=2N(CCN=2)C(=O)C1CC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C14H15N3O2S/c1-9-2-4-10(5-3-9)16-12(18)8-11-13(19)17-7-6-15-14(17)20-11/h2-5,11H,6-8H2,1H3,(H,16,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4671 kcal/mol

Physical Properties
Molecular Weight: 289.359 g/mol	logS: -3.83699	SlogP: 1.63722	Reactive groups: 0

Topological Properties
Globularity: 0.0488289	Sterimol/B1: 2.88541	Sterimol/B2: 3.32118	Sterimol/B3: 4.53927
Sterimol/B4: 4.66783	Sterimol/L: 17.2126

Surface and Volume Properties
Accessible surface: 520.503	Positive charged surface: 325.518	Negative charged surface: 194.985	Volume: 262.875
Hydrophobic surface: 375.895	Hydrophilic surface: 144.608

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