MMsINC Database Search


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

MMsINC code: MMs02983066

Type: Neutral
Formula: C₁₈H₁₄N₄O₂S

SMILES:

s1nc2c(n1)cccc2C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O

InChI:

InChI=1/C18H14N4O2S/c23-18(24)14-8-11-9-4-1-2-6-12(9)19-17(11)16(20-14)10-5-3-7-13-15(10)22-25-21-13/h1-7,14,16,19-20H,8H2,(H,23,24)/t14-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4199 kcal/mol

Physical Properties
Molecular Weight: 350.402 g/mol	logS: -4.02556	SlogP: 2.95637	Reactive groups: 0

Topological Properties
Globularity: 0.128725	Sterimol/B1: 3.4585	Sterimol/B2: 3.6046	Sterimol/B3: 4.98727
Sterimol/B4: 9.10102	Sterimol/L: 13.6414

Surface and Volume Properties
Accessible surface: 549.929	Positive charged surface: 324.268	Negative charged surface: 219.818	Volume: 305.625
Hydrophobic surface: 338	Hydrophilic surface: 211.929

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.