MMsINC Database Search


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MMsINC code: MMs00289687

Type: Neutral
Formula: C₁₇H₂₆N₄O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)CCNC(=O)C(=O)Nc1ccc(cc1)CC)C

InChI:

InChI=1/C17H26N4O4S/c1-3-14-4-6-15(7-5-14)19-17(23)16(22)18-8-9-20-10-12-21(13-11-20)26(2,24)25/h4-7H,3,8-13H2,1-2H3,(H,18,22)(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2695 kcal/mol

Physical Properties
Molecular Weight: 382.485 g/mol	logS: -2.67945	SlogP: -0.11913	Reactive groups: 0

Topological Properties
Globularity: 0.0221468	Sterimol/B1: 2.34604	Sterimol/B2: 2.97571	Sterimol/B3: 4.44029
Sterimol/B4: 5.27815	Sterimol/L: 23.1837

Surface and Volume Properties
Accessible surface: 675.464	Positive charged surface: 455.147	Negative charged surface: 220.316	Volume: 355.375
Hydrophobic surface: 488.99	Hydrophilic surface: 186.474

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00289688
ASINEX-ZINC03666979