MMsINC Database Search


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MMsINC code: MMs00425041

Type: Neutral
Formula: C₁₇H₂₀N₄O₃S

SMILES:

SC=1N2N(C(C)(C)C(=O)N=1)C(CC2=O)C(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C17H20N4O3S/c1-4-10-5-7-11(8-6-10)18-14(23)12-9-13(22)20-16(25)19-15(24)17(2,3)21(12)20/h5-8,12H,4,9H2,1-3H3,(H,18,23)(H,19,24,25)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.374 kcal/mol

Physical Properties
Molecular Weight: 360.438 g/mol	logS: -5.16339	SlogP: 1.60997	Reactive groups: 0

Topological Properties
Globularity: 0.0652587	Sterimol/B1: 3.48996	Sterimol/B2: 3.68437	Sterimol/B3: 3.79466
Sterimol/B4: 5.85417	Sterimol/L: 17.7398

Surface and Volume Properties
Accessible surface: 577.95	Positive charged surface: 322.622	Negative charged surface: 255.328	Volume: 325.875
Hydrophobic surface: 352.707	Hydrophilic surface: 225.243

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.