MMsINC Database Search


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MMsINC code: MMs02679235

Type: Neutral
Formula: C₁₄H₁₃N₃S₂

SMILES:

s1c2ncnc(SCc3ncccc3)c2c(C)c1C

InChI:

InChI=1/C14H13N3S2/c1-9-10(2)19-14-12(9)13(16-8-17-14)18-7-11-5-3-4-6-15-11/h3-6,8H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8943 kcal/mol

Physical Properties
Molecular Weight: 287.411 g/mol	logS: -5.02187	SlogP: 4.26184	Reactive groups: 0

Topological Properties
Globularity: 0.0559992	Sterimol/B1: 2.32664	Sterimol/B2: 3.51657	Sterimol/B3: 3.76688
Sterimol/B4: 7.72957	Sterimol/L: 15.164

Surface and Volume Properties
Accessible surface: 509.195	Positive charged surface: 310.028	Negative charged surface: 194.427	Volume: 262.875
Hydrophobic surface: 405.439	Hydrophilic surface: 103.756

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.