MMsINC Database Search


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MMsINC code: MMs00059620

Type: Neutral
Formula: C₁₆H₁₂N₄OS

SMILES:

S(Cc1[nH]c2c(n1)cccc2)C1=NC(=O)c2c(N1)cccc2

InChI:

InChI=1/C16H12N4OS/c21-15-10-5-1-2-6-11(10)19-16(20-15)22-9-14-17-12-7-3-4-8-13(12)18-14/h1-8H,9H2,(H,17,18)(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3513 kcal/mol

Physical Properties
Molecular Weight: 308.365 g/mol	logS: -5.25871	SlogP: 3.6844	Reactive groups: 0

Topological Properties
Globularity: 0.0367601	Sterimol/B1: 3.88641	Sterimol/B2: 4.02014	Sterimol/B3: 4.30126
Sterimol/B4: 4.38792	Sterimol/L: 18.3215

Surface and Volume Properties
Accessible surface: 541.047	Positive charged surface: 294.14	Negative charged surface: 246.907	Volume: 277.125
Hydrophobic surface: 376.531	Hydrophilic surface: 164.516

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules: no related molecules available.