MMsINC Database Search


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MMsINC code: MMs00226603

Type: Neutral
Formula: C₁₆H₁₆N₄O₄S

SMILES:

S1CC(=O)N(CCNC(=O)CC2=NN(C)C(=O)c3c2cccc3)C1=O

InChI:

InChI=1/C16H16N4O4S/c1-19-15(23)11-5-3-2-4-10(11)12(18-19)8-13(21)17-6-7-20-14(22)9-25-16(20)24/h2-5H,6-9H2,1H3,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5769 kcal/mol

Physical Properties
Molecular Weight: 360.394 g/mol	logS: -3.79052	SlogP: 0.678	Reactive groups: 0

Topological Properties
Globularity: 0.0298581	Sterimol/B1: 2.0278	Sterimol/B2: 3.84132	Sterimol/B3: 4.14738
Sterimol/B4: 8.49715	Sterimol/L: 18.0268

Surface and Volume Properties
Accessible surface: 592.691	Positive charged surface: 372.357	Negative charged surface: 220.334	Volume: 313.25
Hydrophobic surface: 371.748	Hydrophilic surface: 220.943

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.