MMsINC Database Search


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MMsINC code: MMs00419150

Type: Neutral
Formula: C₁₃H₁₅N₃O₂S

SMILES:

s1ccnc1NC(=O)C(Nc1ccc(OC)cc1)C

InChI:

InChI=1/C13H15N3O2S/c1-9(12(17)16-13-14-7-8-19-13)15-10-3-5-11(18-2)6-4-10/h3-9,15H,1-2H3,(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)=78.344 kcal/mol

Physical Properties
Molecular Weight: 277.348 g/mol	logS: -3.02673	SlogP: 2.5908	Reactive groups: 0

Topological Properties
Globularity: 0.0456417	Sterimol/B1: 2.26838	Sterimol/B2: 2.35846	Sterimol/B3: 4.92344
Sterimol/B4: 5.3413	Sterimol/L: 17.591

Surface and Volume Properties
Accessible surface: 510.157	Positive charged surface: 329.25	Negative charged surface: 180.907	Volume: 257.75
Hydrophobic surface: 399.367	Hydrophilic surface: 110.79

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.