MMsINC Database Search


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MMsINC code: MMs00425052

Type: Neutral
Formula: C₁₇H₂₀N₄O₃S

SMILES:

SC=1N2N(C(C)(C)C(=O)N=1)C(CC2=O)C(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C17H20N4O3S/c1-9-5-6-11(7-10(9)2)18-14(23)12-8-13(22)20-16(25)19-15(24)17(3,4)21(12)20/h5-7,12H,8H2,1-4H3,(H,18,23)(H,19,24,25)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.567 kcal/mol

Physical Properties
Molecular Weight: 360.438 g/mol	logS: -5.12209	SlogP: 1.66444	Reactive groups: 0

Topological Properties
Globularity: 0.101283	Sterimol/B1: 3.05524	Sterimol/B2: 4.30559	Sterimol/B3: 5.16239
Sterimol/B4: 5.31927	Sterimol/L: 15.7568

Surface and Volume Properties
Accessible surface: 584.257	Positive charged surface: 317.052	Negative charged surface: 267.205	Volume: 326.25
Hydrophobic surface: 377.097	Hydrophilic surface: 207.16

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.