MMsINC Database Search


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MMsINC code: MMs00509697

Type: Neutral
Formula: C₁₇H₂₅N₅O₃S

SMILES:

S(=O)(=O)(N=C1NCN(CN1)C1CCCCC1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H25N5O3S/c1-13(23)20-14-7-9-16(10-8-14)26(24,25)21-17-18-11-22(12-19-17)15-5-3-2-4-6-15/h7-10,15H,2-6,11-12H2,1H3,(H,20,23)(H2,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.7221 kcal/mol

Physical Properties
Molecular Weight: 379.485 g/mol	logS: -2.88437	SlogP: 1.4322	Reactive groups: 0

Topological Properties
Globularity: 0.0352624	Sterimol/B1: 3.46081	Sterimol/B2: 3.91034	Sterimol/B3: 4.11572
Sterimol/B4: 4.18848	Sterimol/L: 21.1557

Surface and Volume Properties
Accessible surface: 634.182	Positive charged surface: 425.993	Negative charged surface: 208.189	Volume: 344.625
Hydrophobic surface: 451.842	Hydrophilic surface: 182.34

Pharmacophoric Properties
Hydrogen bond donors: 3	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.