MMsINC Database Search


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MMsINC code: MMs02039807

Type: Neutral
Formula: C₁₉H₁₈N₄O₂S

SMILES:

S(CCNC(=O)C(=O)Nc1ccccc1)c1[nH]cc(n1)-c1ccccc1

InChI:

InChI=1/C19H18N4O2S/c24-17(18(25)22-15-9-5-2-6-10-15)20-11-12-26-19-21-13-16(23-19)14-7-3-1-4-8-14/h1-10,13H,11-12H2,(H,20,24)(H,21,23)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7905 kcal/mol

Physical Properties
Molecular Weight: 366.445 g/mol	logS: -6.17642	SlogP: 2.9237	Reactive groups: 0

Topological Properties
Globularity: 0.00773965	Sterimol/B1: 2.49736	Sterimol/B2: 2.66312	Sterimol/B3: 2.87116
Sterimol/B4: 8.79055	Sterimol/L: 20.5112

Surface and Volume Properties
Accessible surface: 661.969	Positive charged surface: 374.005	Negative charged surface: 287.964	Volume: 343.5
Hydrophobic surface: 462.777	Hydrophilic surface: 199.192

Pharmacophoric Properties
Hydrogen bond donors: 4	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.