MMsINC Database Search


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MMsINC code: MMs00635020

Type: Neutral
Formula: C₁₅H₁₃N₃OS₂

SMILES:

s1c2c(nc1NC(=O)CSc1ncccc1)c(ccc2)C

InChI:

InChI=1/C15H13N3OS2/c1-10-5-4-6-11-14(10)18-15(21-11)17-12(19)9-20-13-7-2-3-8-16-13/h2-8H,9H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9573 kcal/mol

Physical Properties
Molecular Weight: 315.421 g/mol	logS: -4.90315	SlogP: 3.73052	Reactive groups: 0

Topological Properties
Globularity: 0.00362842	Sterimol/B1: 1.969	Sterimol/B2: 2.37662	Sterimol/B3: 2.51208
Sterimol/B4: 6.82642	Sterimol/L: 18.4564

Surface and Volume Properties
Accessible surface: 551.589	Positive charged surface: 325.152	Negative charged surface: 226.437	Volume: 284.75
Hydrophobic surface: 432.924	Hydrophilic surface: 118.665

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.