MMsINC Database Search


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MMsINC code: MMs00444435

Type: Neutral
Formula: C₁₇H₂₁N₃O₃S₂

SMILES:

s1cc(S(=O)(=O)N2CCC(CC2)C)cc1C(=O)NCc1cccnc1

InChI:

InChI=1/C17H21N3O3S2/c1-13-4-7-20(8-5-13)25(22,23)15-9-16(24-12-15)17(21)19-11-14-3-2-6-18-10-14/h2-3,6,9-10,12-13H,4-5,7-8,11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4364 kcal/mol

Physical Properties
Molecular Weight: 379.505 g/mol	logS: -3.03037	SlogP: 2.7601	Reactive groups: 0

Topological Properties
Globularity: 0.060175	Sterimol/B1: 2.42629	Sterimol/B2: 3.34566	Sterimol/B3: 4.34869
Sterimol/B4: 6.17078	Sterimol/L: 19.7177

Surface and Volume Properties
Accessible surface: 628.234	Positive charged surface: 392.299	Negative charged surface: 235.935	Volume: 340.125
Hydrophobic surface: 487.101	Hydrophilic surface: 141.133

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.