MMsINC Database Search


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

MMsINC code: MMs01514537

Type: Neutral
Formula: C₁₉H₁₈N₄O₃S

SMILES:

S(CC(=O)NC(=O)N)C1=Nc2c(cccc2)C(=O)N1c1cc(cc(c1)C)C

InChI:

InChI=1/C19H18N4O3S/c1-11-7-12(2)9-13(8-11)23-17(25)14-5-3-4-6-15(14)21-19(23)27-10-16(24)22-18(20)26/h3-9H,10H2,1-2H3,(H3,20,22,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.949 kcal/mol

Physical Properties
Molecular Weight: 382.444 g/mol	logS: -6.41209	SlogP: 2.87944	Reactive groups: 0

Topological Properties
Globularity: 0.146698	Sterimol/B1: 2.24802	Sterimol/B2: 2.58735	Sterimol/B3: 7.25105
Sterimol/B4: 10.8375	Sterimol/L: 14.8828

Surface and Volume Properties
Accessible surface: 644.649	Positive charged surface: 393.807	Negative charged surface: 250.842	Volume: 345.125
Hydrophobic surface: 423.716	Hydrophilic surface: 220.933

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