MMsINC Database Search


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MMsINC code: MMs02294380

Type: Neutral
Formula: C₁₀H₁₁N₃S₂

SMILES:

S=C1NCCN1C(=S)Nc1ccccc1

InChI:

InChI=1/C10H11N3S2/c14-9-11-6-7-13(9)10(15)12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9843 kcal/mol

Physical Properties
Molecular Weight: 237.351 g/mol	logS: -4.38811	SlogP: 1.5735	Reactive groups: 0

Topological Properties
Globularity: 0.0431131	Sterimol/B1: 3.1619	Sterimol/B2: 3.39666	Sterimol/B3: 3.92325
Sterimol/B4: 4.89327	Sterimol/L: 13.2825

Surface and Volume Properties
Accessible surface: 425.423	Positive charged surface: 237.602	Negative charged surface: 187.822	Volume: 210.25
Hydrophobic surface: 275.414	Hydrophilic surface: 150.009

Pharmacophoric Properties
Hydrogen bond donors: 2	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.