MMsINC Database Search


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MMsINC code: MMs01502773

Type: Neutral
Formula: C₁₄H₁₃N₃OS₂

SMILES:

s1c2c(nc1CCCC(=O)Nc1sccn1)cccc2

InChI:

InChI=1/C14H13N3OS2/c18-12(17-14-15-8-9-19-14)6-3-7-13-16-10-4-1-2-5-11(10)20-13/h1-2,4-5,8-9H,3,6-7H2,(H,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6662 kcal/mol

Physical Properties
Molecular Weight: 303.41 g/mol	logS: -3.48833	SlogP: 3.71417	Reactive groups: 0

Topological Properties
Globularity: 0.0415442	Sterimol/B1: 3.05869	Sterimol/B2: 3.34749	Sterimol/B3: 4.76642
Sterimol/B4: 5.14673	Sterimol/L: 18.4686

Surface and Volume Properties
Accessible surface: 543.874	Positive charged surface: 318.303	Negative charged surface: 225.57	Volume: 270.125
Hydrophobic surface: 448.834	Hydrophilic surface: 95.04

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.