MMsINC Database Search


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MMsINC code: MMs03351413

Type: Neutral
Formula: C₁₆H₁₅N₃O₂S

SMILES:

S=C(Nc1ncccc1)NC(=O)\C=C/c1ccc(OC)cc1

InChI:

InChI=1/C16H15N3O2S/c1-21-13-8-5-12(6-9-13)7-10-15(20)19-16(22)18-14-4-2-3-11-17-14/h2-11H,1H3,(H2,17,18,19,20,22)/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.987 kcal/mol

Physical Properties
Molecular Weight: 313.381 g/mol	logS: -4.42768	SlogP: 2.6166	Reactive groups: 0

Topological Properties
Globularity: 0.0249631	Sterimol/B1: 2.50655	Sterimol/B2: 2.63243	Sterimol/B3: 3.61987
Sterimol/B4: 8.16602	Sterimol/L: 16.8336

Surface and Volume Properties
Accessible surface: 553.407	Positive charged surface: 362.648	Negative charged surface: 190.759	Volume: 292
Hydrophobic surface: 436.11	Hydrophilic surface: 117.297

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.