MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01603497

Type: Neutral
Formula: C₁₉H₁₅N₅O₃S

SMILES:

s1cc(nc1NC(=O)c1cc2NC(=O)C(=O)N(c2cc1)CC)-c1cccnc1

InChI:

InChI=1/C19H15N5O3S/c1-2-24-15-6-5-11(8-13(15)21-17(26)18(24)27)16(25)23-19-22-14(10-28-19)12-4-3-7-20-9-12/h3-10H,2H2,1H3,(H,21,26)(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.755 kcal/mol

Physical Properties
Molecular Weight: 393.427 g/mol	logS: -4.73752	SlogP: 2.7624	Reactive groups: 0

Topological Properties
Globularity: 0.00798812	Sterimol/B1: 2.04101	Sterimol/B2: 2.54984	Sterimol/B3: 3.42121
Sterimol/B4: 7.26086	Sterimol/L: 19.8919

Surface and Volume Properties
Accessible surface: 635.775	Positive charged surface: 370.887	Negative charged surface: 264.888	Volume: 340.625
Hydrophobic surface: 423.093	Hydrophilic surface: 212.682

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.