MMsINC Database Search


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MMsINC code: MMs00399877

Type: Neutral
Formula: C₁₅H₁₄N₄OS

SMILES:

S(CC(=O)N)c1ncc(cc1)-c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C15H14N4OS/c1-9-2-4-11-12(6-9)19-15(18-11)10-3-5-14(17-7-10)21-8-13(16)20/h2-7H,8H2,1H3,(H2,16,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9315 kcal/mol

Physical Properties
Molecular Weight: 298.37 g/mol	logS: -5.31724	SlogP: 2.51072	Reactive groups: 0

Topological Properties
Globularity: 0.00391745	Sterimol/B1: 2.37777	Sterimol/B2: 2.41733	Sterimol/B3: 2.51231
Sterimol/B4: 6.28658	Sterimol/L: 18.6833

Surface and Volume Properties
Accessible surface: 548.445	Positive charged surface: 336.087	Negative charged surface: 212.358	Volume: 275.5
Hydrophobic surface: 358.995	Hydrophilic surface: 189.45

Pharmacophoric Properties
Hydrogen bond donors: 3	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.