MMsINC Database Search


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

MMsINC code: MMs02531684

Type: Neutral
Formula: C₁₉H₂₀N₆O₄S₂

SMILES:

s1c2cc(OC)ccc2nc1NC(=O)CSc1nc2N(C)C(=O)N(C)C(=O)c2n1CC

InChI:

InChI=1/C19H20N6O4S2/c1-5-25-14-15(23(2)19(28)24(3)16(14)27)22-18(25)30-9-13(26)21-17-20-11-7-6-10(29-4)8-12(11)31-17/h6-8H,5,9H2,1-4H3,(H,20,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3777 kcal/mol

Physical Properties
Molecular Weight: 460.539 g/mol	logS: -5.97234	SlogP: 3.1603	Reactive groups: 0

Topological Properties
Globularity: 0.00824824	Sterimol/B1: 2.05178	Sterimol/B2: 2.56781	Sterimol/B3: 3.568
Sterimol/B4: 8.80797	Sterimol/L: 23.4998

Surface and Volume Properties
Accessible surface: 719.176	Positive charged surface: 501.362	Negative charged surface: 217.813	Volume: 393.25
Hydrophobic surface: 501.122	Hydrophilic surface: 218.054

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.