MMsINC Database Search


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MMsINC code: MMs01487540

Type: Neutral
Formula: C₁₅H₁₆N₄O₃S

SMILES:

S(CC(=O)NC(=O)NCC=C)C1=Nc2c(cccc2)C(=O)N1C

InChI:

InChI=1/C15H16N4O3S/c1-3-8-16-14(22)18-12(20)9-23-15-17-11-7-5-4-6-10(11)13(21)19(15)2/h3-7H,1,8-9H2,2H3,(H2,16,18,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.0483 kcal/mol

Physical Properties
Molecular Weight: 332.384 g/mol	logS: -4.03063	SlogP: 1.5047	Reactive groups: 0

Topological Properties
Globularity: 0.00958551	Sterimol/B1: 1.969	Sterimol/B2: 2.66301	Sterimol/B3: 2.82974
Sterimol/B4: 8.88544	Sterimol/L: 18.8568

Surface and Volume Properties
Accessible surface: 589.575	Positive charged surface: 370.235	Negative charged surface: 219.34	Volume: 299.125
Hydrophobic surface: 355.306	Hydrophilic surface: 234.269

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.