MMsINC Database Search


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MMsINC code: MMs02680363

Type: Neutral
Formula: C₁₄H₁₄N₄O₂S

SMILES:

S(CC(=O)Nc1ccccc1C(=O)N)c1nc(ccn1)C

InChI:

InChI=1/C14H14N4O2S/c1-9-6-7-16-14(17-9)21-8-12(19)18-11-5-3-2-4-10(11)13(15)20/h2-7H,8H2,1H3,(H2,15,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.49 kcal/mol

Physical Properties
Molecular Weight: 302.358 g/mol	logS: -4.47282	SlogP: 1.61472	Reactive groups: 0

Topological Properties
Globularity: 0.0112667	Sterimol/B1: 2.51462	Sterimol/B2: 3.13998	Sterimol/B3: 4.01813
Sterimol/B4: 5.76293	Sterimol/L: 17.3123

Surface and Volume Properties
Accessible surface: 539.986	Positive charged surface: 333.377	Negative charged surface: 206.609	Volume: 272.125
Hydrophobic surface: 353.119	Hydrophilic surface: 186.867

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.