MMsINC Database Search


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MMsINC code: MMs00496902

Type: Neutral
Formula: C₁₄H₁₃N₅O₂S

SMILES:

S(Cc1onc(n1)-c1ccc(cc1)C)C=1NC(=O)C=C(N=1)N

InChI:

InChI=1/C14H13N5O2S/c1-8-2-4-9(5-3-8)13-18-12(21-19-13)7-22-14-16-10(15)6-11(20)17-14/h2-6H,7H2,1H3,(H3,15,16,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.7641 kcal/mol

Physical Properties
Molecular Weight: 315.357 g/mol	logS: -5.80123	SlogP: 1.83052	Reactive groups: 0

Topological Properties
Globularity: 0.0480048	Sterimol/B1: 2.94617	Sterimol/B2: 3.34127	Sterimol/B3: 3.96068
Sterimol/B4: 4.60222	Sterimol/L: 18.5824

Surface and Volume Properties
Accessible surface: 563.262	Positive charged surface: 312.418	Negative charged surface: 250.844	Volume: 276.5
Hydrophobic surface: 303.889	Hydrophilic surface: 259.373

Pharmacophoric Properties
Hydrogen bond donors: 2	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.