MMsINC Database Search


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MMsINC code: MMs03182436

Type: Neutral
Formula: C₁₅H₁₄N₄O₂S

SMILES:

S(CCOC(=O)N)c1ncc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H14N4O2S/c16-15(20)21-7-8-22-13-6-5-10(9-17-13)14-18-11-3-1-2-4-12(11)19-14/h1-6,9H,7-8H2,(H2,16,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.591 kcal/mol

Physical Properties
Molecular Weight: 314.369 g/mol	logS: -4.92014	SlogP: 2.8123	Reactive groups: 0

Topological Properties
Globularity: 0.00337076	Sterimol/B1: 2.37376	Sterimol/B2: 2.37727	Sterimol/B3: 2.87368
Sterimol/B4: 6.64835	Sterimol/L: 19.9215

Surface and Volume Properties
Accessible surface: 573.362	Positive charged surface: 356.339	Negative charged surface: 217.024	Volume: 285.375
Hydrophobic surface: 366.892	Hydrophilic surface: 206.47

Pharmacophoric Properties
Hydrogen bond donors: 3	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.