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MMsINC code: MMs01612288

Type: Neutral
Formula: C₁₅H₁₄N₄O₂S

SMILES:

S(C(C(=O)NC(=O)N)C)C=1Nc2c3c(ccc2)cccc3N=1

InChI:

InChI=1/C15H14N4O2S/c1-8(13(20)19-14(16)21)22-15-17-10-6-2-4-9-5-3-7-11(18-15)12(9)10/h2-8H,1H3,(H,17,18)(H3,16,19,20,21)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2374 kcal/mol

Physical Properties
Molecular Weight: 314.369 g/mol	logS: -5.62012	SlogP: 2.5694	Reactive groups: 0

Topological Properties
Globularity: 0.0257664	Sterimol/B1: 2.33012	Sterimol/B2: 4.10833	Sterimol/B3: 5.01622
Sterimol/B4: 5.03144	Sterimol/L: 16.8338

Surface and Volume Properties
Accessible surface: 525.697	Positive charged surface: 298.828	Negative charged surface: 215.709	Volume: 277
Hydrophobic surface: 297.758	Hydrophilic surface: 227.939

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.