MMsINC Database Search


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MMsINC code: MMs00878491

Type: Neutral
Formula: C₁₉H₁₅N₃O₂S

SMILES:

s1c2N=C3N(C=CC=C3)C(=O)c2cc1C(=O)N(CC)c1ccccc1

InChI:

InChI=1/C19H15N3O2S/c1-2-21(13-8-4-3-5-9-13)19(24)15-12-14-17(25-15)20-16-10-6-7-11-22(16)18(14)23/h3-12H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.585 kcal/mol

Physical Properties
Molecular Weight: 349.414 g/mol	logS: -5.32183	SlogP: 3.9841	Reactive groups: 0

Topological Properties
Globularity: 0.0120405	Sterimol/B1: 2.05862	Sterimol/B2: 2.51468	Sterimol/B3: 3.38636
Sterimol/B4: 6.65032	Sterimol/L: 18.4093

Surface and Volume Properties
Accessible surface: 555.3	Positive charged surface: 288.181	Negative charged surface: 267.118	Volume: 313.625
Hydrophobic surface: 453.072	Hydrophilic surface: 102.228

Pharmacophoric Properties
Hydrogen bond donors: 0	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.