MMsINC Database Search


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MMsINC code: MMs00325493

Type: Neutral
Formula: C₁₃H₁₅N₃O₂S

SMILES:

S1C(CC(=O)NC(C)c2ccccc2)C(=O)NC1=N

InChI:

InChI=1/C13H15N3O2S/c1-8(9-5-3-2-4-6-9)15-11(17)7-10-12(18)16-13(14)19-10/h2-6,8,10H,7H2,1H3,(H,15,17)(H2,14,16,18)/t8-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.6112 kcal/mol

Physical Properties
Molecular Weight: 277.348 g/mol	logS: -3.69746	SlogP: 1.51577	Reactive groups: 0

Topological Properties
Globularity: 0.100208	Sterimol/B1: 2.1019	Sterimol/B2: 3.41046	Sterimol/B3: 4.26246
Sterimol/B4: 6.21731	Sterimol/L: 15.1987

Surface and Volume Properties
Accessible surface: 506.445	Positive charged surface: 282.309	Negative charged surface: 224.136	Volume: 254.375
Hydrophobic surface: 281.144	Hydrophilic surface: 225.301

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.