MMsINC Database Search


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MMsINC code: MMs00651786

Type: Neutral
Formula: C₁₅H₁₃N₃O₂S

SMILES:

S1\C(=C/c2cc(n(c2C)-c2ccncc2)C)\C(=O)NC1=O

InChI:

InChI=1/C15H13N3O2S/c1-9-7-11(8-13-14(19)17-15(20)21-13)10(2)18(9)12-3-5-16-6-4-12/h3-8H,1-2H3,(H,17,19,20)/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3907 kcal/mol

Physical Properties
Molecular Weight: 299.354 g/mol	logS: -2.62039	SlogP: 2.81304	Reactive groups: 0

Topological Properties
Globularity: 0.0511279	Sterimol/B1: 2.12899	Sterimol/B2: 2.98655	Sterimol/B3: 3.62112
Sterimol/B4: 6.98842	Sterimol/L: 15.1476

Surface and Volume Properties
Accessible surface: 504.869	Positive charged surface: 290.549	Negative charged surface: 214.319	Volume: 271.25
Hydrophobic surface: 313.31	Hydrophilic surface: 191.559

Pharmacophoric Properties
Hydrogen bond donors: 1	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.