MMsINC Database Search


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MMsINC code: MMs01599552

Type: Neutral
Formula: C₁₆H₁₈N₄O₃S

SMILES:

S(CC(=O)NC(=O)NCC=C)C1=Nc2c(cccc2)C(=O)N1CC

InChI:

InChI=1/C16H18N4O3S/c1-3-9-17-15(23)19-13(21)10-24-16-18-12-8-6-5-7-11(12)14(22)20(16)4-2/h3,5-8H,1,4,9-10H2,2H3,(H2,17,19,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.1202 kcal/mol

Physical Properties
Molecular Weight: 346.411 g/mol	logS: -4.35784	SlogP: 1.8948	Reactive groups: 0

Topological Properties
Globularity: 0.0160161	Sterimol/B1: 2.08294	Sterimol/B2: 2.5665	Sterimol/B3: 3.62883
Sterimol/B4: 9.56429	Sterimol/L: 18.9075

Surface and Volume Properties
Accessible surface: 612.382	Positive charged surface: 376.614	Negative charged surface: 235.768	Volume: 315
Hydrophobic surface: 367.673	Hydrophilic surface: 244.709

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.