MMsINC Database Search


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MMsINC code: MMs00729426

Type: Tautomer
Formula: C₂₁H₁₆N₆S

SMILES:

S(Cc1[nH]c2c(n1)cccc2)c1nnc(n1-c1ccccc1)-c1ncccc1

InChI:

InChI=1/C21H16N6S/c1-2-8-15(9-3-1)27-20(18-12-6-7-13-22-18)25-26-21(27)28-14-19-23-16-10-4-5-11-17(16)24-19/h1-13H,14H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3342 kcal/mol

Physical Properties
Molecular Weight: 384.467 g/mol	logS: -6.74013	SlogP: 4.7643	Reactive groups: 0

Topological Properties
Globularity: 0.0471807	Sterimol/B1: 2.54252	Sterimol/B2: 3.78265	Sterimol/B3: 4.1267
Sterimol/B4: 8.60842	Sterimol/L: 19.6421

Surface and Volume Properties
Accessible surface: 648.682	Positive charged surface: 373.26	Negative charged surface: 275.422	Volume: 357.25
Hydrophobic surface: 528.98	Hydrophilic surface: 119.702

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: 0

search links for this molecule:

Parent related molecule:

MMs00729425
CHEMBRIDGE-ZINC02865785