MMsINC Database Search


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MMsINC code: MMs02068735

Type: Neutral
Formula: C₁₅H₁₅N₅OS₂

SMILES:

s1c2c(nc1SCCCNC(=O)Nc1ncccn1)cccc2

InChI:

InChI=1/C15H15N5OS2/c21-14(20-13-16-7-3-8-17-13)18-9-4-10-22-15-19-11-5-1-2-6-12(11)23-15/h1-3,5-8H,4,9-10H2,(H2,16,17,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.79008 kcal/mol

Physical Properties
Molecular Weight: 345.451 g/mol	logS: -5.23715	SlogP: 3.3902	Reactive groups: 0

Topological Properties
Globularity: 0.00376865	Sterimol/B1: 2.37416	Sterimol/B2: 2.37647	Sterimol/B3: 4.13338
Sterimol/B4: 4.58159	Sterimol/L: 21.7484

Surface and Volume Properties
Accessible surface: 615.439	Positive charged surface: 386.318	Negative charged surface: 229.121	Volume: 309.5
Hydrophobic surface: 434.598	Hydrophilic surface: 180.841

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.