MMsINC Database Search


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MMsINC code: MMs00314994

Type: Neutral
Formula: C₁₇H₁₇N₅O₃S

SMILES:

S(CC(=O)c1cc(OC)c(NC(=O)CC)cc1)c1nc(N)c(cn1)C#N

InChI:

InChI=1/C17H17N5O3S/c1-3-15(24)21-12-5-4-10(6-14(12)25-2)13(23)9-26-17-20-8-11(7-18)16(19)22-17/h4-6,8H,3,9H2,1-2H3,(H,21,24)(H2,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1947 kcal/mol

Physical Properties
Molecular Weight: 371.421 g/mol	logS: -4.8548	SlogP: 2.26258	Reactive groups: 0

Topological Properties
Globularity: 0.0101111	Sterimol/B1: 2.15809	Sterimol/B2: 2.52426	Sterimol/B3: 3.13339
Sterimol/B4: 9.26317	Sterimol/L: 18.9529

Surface and Volume Properties
Accessible surface: 651.69	Positive charged surface: 430.372	Negative charged surface: 221.317	Volume: 332.875
Hydrophobic surface: 342.628	Hydrophilic surface: 309.062

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.