MMsINC Database Search


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MMsINC code: MMs02153798

Type: Neutral
Formula: C₁₈H₁₅N₅S₂

SMILES:

s1cc(nc1-c1cccnc1)-c1nnc(SCc2ccccc2)n1C

InChI:

InChI=1/C18H15N5S2/c1-23-16(15-12-24-17(20-15)14-8-5-9-19-10-14)21-22-18(23)25-11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6408 kcal/mol

Physical Properties
Molecular Weight: 365.485 g/mol	logS: -6.22004	SlogP: 4.9185	Reactive groups: 0

Topological Properties
Globularity: 0.0247476	Sterimol/B1: 3.41214	Sterimol/B2: 3.60455	Sterimol/B3: 3.63571
Sterimol/B4: 6.3193	Sterimol/L: 20.4096

Surface and Volume Properties
Accessible surface: 615.255	Positive charged surface: 357.98	Negative charged surface: 257.274	Volume: 335.875
Hydrophobic surface: 506.742	Hydrophilic surface: 108.513

Pharmacophoric Properties
Hydrogen bond donors: 0	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.