MMsINC Database Search


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

MMsINC code: MMs00401382

Type: Neutral
Formula: C₁₄H₁₃N₅O₂S

SMILES:

S(C(C)C=1NC(=O)c2c(N=1)cccc2)C=1NC(N)=CC(=O)N=1

InChI:

InChI=1/C14H13N5O2S/c1-7(22-14-17-10(15)6-11(20)18-14)12-16-9-5-3-2-4-8(9)13(21)19-12/h2-7H,1H3,(H,16,19,21)(H3,15,17,18,20)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3947 kcal/mol

Physical Properties
Molecular Weight: 315.357 g/mol	logS: -4.68868	SlogP: 0.8676	Reactive groups: 0

Topological Properties
Globularity: 0.035267	Sterimol/B1: 2.19067	Sterimol/B2: 3.08426	Sterimol/B3: 4.43829
Sterimol/B4: 5.66252	Sterimol/L: 16.6859

Surface and Volume Properties
Accessible surface: 535.711	Positive charged surface: 308.567	Negative charged surface: 227.144	Volume: 270.75
Hydrophobic surface: 253.665	Hydrophilic surface: 282.046

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.