MMsINC Database Search


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MMsINC code: MMs00594110

Type: Neutral
Formula: C₁₃H₁₅N₃O₂S

SMILES:

S1CCN=C1NC(=O)C(NC(=O)c1ccccc1)C

InChI:

InChI=1/C13H15N3O2S/c1-9(11(17)16-13-14-7-8-19-13)15-12(18)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,15,18)(H,14,16,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6999 kcal/mol

Physical Properties
Molecular Weight: 277.348 g/mol	logS: -3.70955	SlogP: 1.0239	Reactive groups: 0

Topological Properties
Globularity: 0.0325405	Sterimol/B1: 2.12376	Sterimol/B2: 2.42576	Sterimol/B3: 3.89922
Sterimol/B4: 6.67664	Sterimol/L: 16.4094

Surface and Volume Properties
Accessible surface: 515.681	Positive charged surface: 318.146	Negative charged surface: 197.535	Volume: 256.5
Hydrophobic surface: 357.658	Hydrophilic surface: 158.023

Pharmacophoric Properties
Hydrogen bond donors: 2	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.