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MMsINC code: MMs00375958

Type: Neutral
Formula: C₁₃H₁₇N₃O₃S

SMILES:

s1cccc1C(=O)NNC(=O)C(=O)NC1CCCCC1

InChI:

InChI=1/C13H17N3O3S/c17-11(10-7-4-8-20-10)15-16-13(19)12(18)14-9-5-2-1-3-6-9/h4,7-9H,1-3,5-6H2,(H,14,18)(H,15,17)(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0016 kcal/mol

Physical Properties
Molecular Weight: 295.363 g/mol	logS: -3.26588	SlogP: 0.958	Reactive groups: 0

Topological Properties
Globularity: 0.0252047	Sterimol/B1: 3.20841	Sterimol/B2: 3.2417	Sterimol/B3: 3.43825
Sterimol/B4: 3.73464	Sterimol/L: 18.6819

Surface and Volume Properties
Accessible surface: 539.541	Positive charged surface: 312.95	Negative charged surface: 226.591	Volume: 265.875
Hydrophobic surface: 386.764	Hydrophilic surface: 152.777

Pharmacophoric Properties
Hydrogen bond donors: 3	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.