MMsINC Database Search


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MMsINC code: MMs02115588

Type: Neutral
Formula: C₁₅H₁₂N₄OS

SMILES:

S=C(Nc1cc2nc[nH]c2cc1)NC(=O)c1ccccc1

InChI:

InChI=1/C15H12N4OS/c20-14(10-4-2-1-3-5-10)19-15(21)18-11-6-7-12-13(8-11)17-9-16-12/h1-9H,(H,16,17)(H2,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.104 kcal/mol

Physical Properties
Molecular Weight: 296.354 g/mol	logS: -5.23806	SlogP: 2.6897	Reactive groups: 0

Topological Properties
Globularity: 0.0152295	Sterimol/B1: 2.41416	Sterimol/B2: 3.35539	Sterimol/B3: 3.91228
Sterimol/B4: 3.99402	Sterimol/L: 17.3153

Surface and Volume Properties
Accessible surface: 515.382	Positive charged surface: 292.747	Negative charged surface: 222.636	Volume: 267.375
Hydrophobic surface: 352.524	Hydrophilic surface: 162.858

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.