MMsINC Database Search


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

MMsINC code: MMs03913524

Type: Neutral
Formula: C₁₈H₁₅N₅O₃S

SMILES:

S(=O)(=O)(NC(=O)Nc1n(ncc1C#N)-c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C18H15N5O3S/c1-13-7-9-16(10-8-13)27(25,26)22-18(24)21-17-14(11-19)12-20-23(17)15-5-3-2-4-6-15/h2-10,12H,1H3,(H2,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6182 kcal/mol

Physical Properties
Molecular Weight: 381.416 g/mol	logS: -4.76516	SlogP: 2.5628	Reactive groups: 0

Topological Properties
Globularity: 0.275576	Sterimol/B1: 3.08447	Sterimol/B2: 3.96165	Sterimol/B3: 6.52633
Sterimol/B4: 8.8132	Sterimol/L: 12.7578

Surface and Volume Properties
Accessible surface: 627.487	Positive charged surface: 326.709	Negative charged surface: 300.778	Volume: 336.375
Hydrophobic surface: 442.657	Hydrophilic surface: 184.83

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.