MMsINC Database Search


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MMsINC code: MMs02056699

Type: Neutral
Formula: C₁₆H₂₅NO₅S₂

SMILES:

S(=O)(=O)(N(CCCC)C1CCS(=O)(=O)C1)c1ccc(OCC)cc1

InChI:

InChI=1/C16H25NO5S2/c1-3-5-11-17(14-10-12-23(18,19)13-14)24(20,21)16-8-6-15(7-9-16)22-4-2/h6-9,14H,3-5,10-13H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.968 kcal/mol

Physical Properties
Molecular Weight: 375.51 g/mol	logS: -3.18201	SlogP: 2.0632	Reactive groups: 0

Topological Properties
Globularity: 0.0914152	Sterimol/B1: 2.32183	Sterimol/B2: 4.2761	Sterimol/B3: 4.95766
Sterimol/B4: 9.71477	Sterimol/L: 16.3456

Surface and Volume Properties
Accessible surface: 618.52	Positive charged surface: 366.114	Negative charged surface: 252.406	Volume: 337.375
Hydrophobic surface: 438.021	Hydrophilic surface: 180.499

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.