MMsINC Database Search


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MMsINC code: MMs02630138

Type: Neutral
Formula: C₁₃H₁₁N₃S₂

SMILES:

S1c2c(N(CNc3ncccc3)C1=S)cccc2

InChI:

InChI=1/C13H11N3S2/c17-13-16(9-15-12-7-3-4-8-14-12)10-5-1-2-6-11(10)18-13/h1-8H,9H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4374 kcal/mol

Physical Properties
Molecular Weight: 273.384 g/mol	logS: -3.93279	SlogP: 3.3482	Reactive groups: 0

Topological Properties
Globularity: 0.0820153	Sterimol/B1: 2.54185	Sterimol/B2: 3.19399	Sterimol/B3: 4.03878
Sterimol/B4: 8.17836	Sterimol/L: 14.3208

Surface and Volume Properties
Accessible surface: 484.274	Positive charged surface: 237.503	Negative charged surface: 246.771	Volume: 248.125
Hydrophobic surface: 323.296	Hydrophilic surface: 160.978

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.