MMsINC Database Search


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MMsINC code: MMs00289539

Type: Neutral
Formula: C₁₇H₂₇N₃O₃S

SMILES:

S(=O)(=O)(NCC(NC(=O)CN1CCCCC1)C)c1ccc(cc1)C

InChI:

InChI=1/C17H27N3O3S/c1-14-6-8-16(9-7-14)24(22,23)18-12-15(2)19-17(21)13-20-10-4-3-5-11-20/h6-9,15,18H,3-5,10-13H2,1-2H3,(H,19,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9129 kcal/mol

Physical Properties
Molecular Weight: 353.487 g/mol	logS: -2.8486	SlogP: 1.26392	Reactive groups: 0

Topological Properties
Globularity: 0.0464397	Sterimol/B1: 2.55385	Sterimol/B2: 4.45732	Sterimol/B3: 5.00281
Sterimol/B4: 5.41394	Sterimol/L: 19.8911

Surface and Volume Properties
Accessible surface: 641.18	Positive charged surface: 433.576	Negative charged surface: 207.604	Volume: 339.625
Hydrophobic surface: 513.763	Hydrophilic surface: 127.417

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00289540
ASINEX-ZINC03655991