MMsINC Database Search


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MMsINC code: MMs00593401

Type: Neutral
Formula: C₁₆H₁₃N₃O₂S

SMILES:

S=C(Nc1ncccc1)NC(=O)c1oc2c(cccc2)c1C

InChI:

InChI=1/C16H13N3O2S/c1-10-11-6-2-3-7-12(11)21-14(10)15(20)19-16(22)18-13-8-4-5-9-17-13/h2-9H,1H3,(H2,17,18,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.868 kcal/mol

Physical Properties
Molecular Weight: 311.365 g/mol	logS: -5.6302	SlogP: 3.26302	Reactive groups: 0

Topological Properties
Globularity: 0.00248021	Sterimol/B1: 1.969	Sterimol/B2: 2.21941	Sterimol/B3: 2.50964
Sterimol/B4: 7.22545	Sterimol/L: 18.1539

Surface and Volume Properties
Accessible surface: 537.369	Positive charged surface: 316.812	Negative charged surface: 214.63	Volume: 281.625
Hydrophobic surface: 412.368	Hydrophilic surface: 125.001

Pharmacophoric Properties
Hydrogen bond donors: 2	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.