MMsINC Database Search


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MMsINC code: MMs01575675

Type: Neutral
Formula: C₁₈H₂₅NO₃S

SMILES:

S(C(C(=O)NCC1CCCCC1)C)c1cc2OCCOc2cc1

InChI:

InChI=1/C18H25NO3S/c1-13(18(20)19-12-14-5-3-2-4-6-14)23-15-7-8-16-17(11-15)22-10-9-21-16/h7-8,11,13-14H,2-6,9-10,12H2,1H3,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3823 kcal/mol

Physical Properties
Molecular Weight: 335.468 g/mol	logS: -5.33003	SlogP: 3.6349	Reactive groups: 0

Topological Properties
Globularity: 0.0747013	Sterimol/B1: 2.11227	Sterimol/B2: 3.08656	Sterimol/B3: 4.16808
Sterimol/B4: 9.49444	Sterimol/L: 16.2232

Surface and Volume Properties
Accessible surface: 594.741	Positive charged surface: 428.209	Negative charged surface: 166.532	Volume: 327.25
Hydrophobic surface: 495.789	Hydrophilic surface: 98.952

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.