MMsINC Database Search


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MMsINC code: MMs00634746

Type: Ionized
Formula: C₁₅H₁₅N₄O₂S-

SMILES:

S(CCC(=O)[O-])c1nc2n(c3c(c2nn1)cccc3)CCC

InChI:

InChI=1/C15H16N4O2S/c1-2-8-19-11-6-4-3-5-10(11)13-14(19)16-15(18-17-13)22-9-7-12(20)21/h3-6H,2,7-9H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4381 kcal/mol

Physical Properties
Molecular Weight: 315.377 g/mol	logS: -5.33478	SlogP: 1.888	Reactive groups: 0

Topological Properties
Globularity: 0.0235876	Sterimol/B1: 2.06342	Sterimol/B2: 2.41489	Sterimol/B3: 3.08799
Sterimol/B4: 9.66586	Sterimol/L: 17.0225

Surface and Volume Properties
Accessible surface: 556.727	Positive charged surface: 304.096	Negative charged surface: 246.767	Volume: 287.625
Hydrophobic surface: 344.749	Hydrophilic surface: 211.978

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00634745
CHEMBRIDGE-ZINC00616760