MMsINC Database Search


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MMsINC code: MMs00753573

Type: Neutral
Formula: C₁₁H₁₃N₃S₂

SMILES:

S1C(CN=C1NC(=S)Nc1ccccc1)C

InChI:

InChI=1/C11H13N3S2/c1-8-7-12-11(16-8)14-10(15)13-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H2,12,13,14,15)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1693 kcal/mol

Physical Properties
Molecular Weight: 251.378 g/mol	logS: -4.66912	SlogP: 2.4643	Reactive groups: 0

Topological Properties
Globularity: 0.0419699	Sterimol/B1: 2.31023	Sterimol/B2: 3.49365	Sterimol/B3: 3.85826
Sterimol/B4: 4.18934	Sterimol/L: 15.1316

Surface and Volume Properties
Accessible surface: 468.376	Positive charged surface: 281.531	Negative charged surface: 186.845	Volume: 229.625
Hydrophobic surface: 306.044	Hydrophilic surface: 162.332

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.