MMsINC Database Search


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MMsINC code: MMs00107036

Type: Neutral
Formula: C₁₄H₁₃N₅O₂S

SMILES:

S(CC(=O)Nc1ncccn1)c1[nH]c2c(n1)cc(OC)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6435 kcal/mol

Physical Properties
Molecular Weight: 315.357 g/mol	logS: -4.97913	SlogP: 2.0923	Reactive groups: 0

Topological Properties
Globularity: 0.00325269	Sterimol/B1: 2.37428	Sterimol/B2: 2.37611	Sterimol/B3: 2.43219
Sterimol/B4: 5.78423	Sterimol/L: 19.8498

Surface and Volume Properties
Accessible surface: 563.688	Positive charged surface: 394.574	Negative charged surface: 169.114	Volume: 278.375
Hydrophobic surface: 380.93	Hydrophilic surface: 182.758

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.