MMsINC Database Search


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MMsINC code: MMs00105967

Type: Neutral
Formula: C₁₆H₁₅N₃O₂S

SMILES:

S1\C(=C\2/c3c(NC/2=O)cccc3)\C(=O)N=C1N1CCCCC1

InChI:

InChI=1/C16H15N3O2S/c20-14-12(10-6-2-3-7-11(10)17-14)13-15(21)18-16(22-13)19-8-4-1-5-9-19/h2-3,6-7H,1,4-5,8-9H2,(H,17,20)/b13-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5442 kcal/mol

Physical Properties
Molecular Weight: 313.381 g/mol	logS: -4.19411	SlogP: 2.4651	Reactive groups: 0

Topological Properties
Globularity: 0.0199395	Sterimol/B1: 2.54609	Sterimol/B2: 3.107	Sterimol/B3: 3.13444
Sterimol/B4: 6.78058	Sterimol/L: 16.5417

Surface and Volume Properties
Accessible surface: 513.729	Positive charged surface: 334.852	Negative charged surface: 178.877	Volume: 281.5
Hydrophobic surface: 345.892	Hydrophilic surface: 167.837

Pharmacophoric Properties
Hydrogen bond donors: 1	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.