MMsINC Database Search


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MMsINC code: MMs02132760

Type: Neutral
Formula: C₁₄H₁₁N₃S₂

SMILES:

s1nnc(c1)-c1ccc(cc1)CSc1ncccc1

InChI:

InChI=1/C14H11N3S2/c1-2-8-15-14(3-1)18-9-11-4-6-12(7-5-11)13-10-19-17-16-13/h1-8,10H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2462 kcal/mol

Physical Properties
Molecular Weight: 285.395 g/mol	logS: -4.31675	SlogP: 4.1588	Reactive groups: 0

Topological Properties
Globularity: 0.0490111	Sterimol/B1: 2.89686	Sterimol/B2: 3.42986	Sterimol/B3: 3.83544
Sterimol/B4: 4.81791	Sterimol/L: 17.9361

Surface and Volume Properties
Accessible surface: 509.655	Positive charged surface: 293.024	Negative charged surface: 216.631	Volume: 259.625
Hydrophobic surface: 420.633	Hydrophilic surface: 89.022

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.