MMsINC Database Search


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MMsINC code: MMs00660654

Type: Neutral
Formula: C₁₇H₁₆N₄O₃S

SMILES:

S1\C(=C\2/c3c(NC/2=O)cccc3)\C(=O)N=C1N1CCC(CC1)C(=O)N

InChI:

InChI=1/C17H16N4O3S/c18-14(22)9-5-7-21(8-6-9)17-20-16(24)13(25-17)12-10-3-1-2-4-11(10)19-15(12)23/h1-4,9H,5-8H2,(H2,18,22)(H,19,23)/b13-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2111 kcal/mol

Physical Properties
Molecular Weight: 356.406 g/mol	logS: -4.02738	SlogP: 1.1765	Reactive groups: 0

Topological Properties
Globularity: 0.0302721	Sterimol/B1: 2.54457	Sterimol/B2: 2.9896	Sterimol/B3: 3.93032
Sterimol/B4: 6.76198	Sterimol/L: 18.2007

Surface and Volume Properties
Accessible surface: 559.364	Positive charged surface: 356.859	Negative charged surface: 202.505	Volume: 309.75
Hydrophobic surface: 293.67	Hydrophilic surface: 265.694

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.