MMsINC Database Search


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MMsINC code: MMs00235133

Type: Neutral
Formula: C₁₈H₁₄N₄O₃S

SMILES:

S(CC(=O)N1CC(=O)Nc2c1cccc2)C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C18H14N4O3S/c23-15-9-22(14-8-4-3-7-13(14)19-15)16(24)10-26-18-20-12-6-2-1-5-11(12)17(25)21-18/h1-8H,9-10H2,(H,19,23)(H,20,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7999 kcal/mol

Physical Properties
Molecular Weight: 366.401 g/mol	logS: -5.48066	SlogP: 2.136	Reactive groups: 0

Topological Properties
Globularity: 0.0134265	Sterimol/B1: 2.73833	Sterimol/B2: 2.80998	Sterimol/B3: 3.88321
Sterimol/B4: 5.9816	Sterimol/L: 18.054

Surface and Volume Properties
Accessible surface: 585.639	Positive charged surface: 320.272	Negative charged surface: 265.367	Volume: 316.5
Hydrophobic surface: 365.579	Hydrophilic surface: 220.06

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.