MMsINC Database Search


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MMsINC code: MMs03298452

Type: Neutral
Formula: C₁₅H₁₇N₃O₂S

SMILES:

S(CC(=O)NCC(O)C)c1nc(ccn1)-c1ccccc1

InChI:

InChI=1/C15H17N3O2S/c1-11(19)9-17-14(20)10-21-15-16-8-7-13(18-15)12-5-3-2-4-6-12/h2-8,11,19H,9-10H2,1H3,(H,17,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2702 kcal/mol

Physical Properties
Molecular Weight: 303.386 g/mol	logS: -4.6033	SlogP: 1.7327	Reactive groups: 0

Topological Properties
Globularity: 0.0100395	Sterimol/B1: 2.39969	Sterimol/B2: 3.43069	Sterimol/B3: 4.06752
Sterimol/B4: 5.27457	Sterimol/L: 20.0057

Surface and Volume Properties
Accessible surface: 573.538	Positive charged surface: 358.921	Negative charged surface: 209.482	Volume: 286.125
Hydrophobic surface: 394.066	Hydrophilic surface: 179.472

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.