MMsINC Database Search


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MMsINC code: MMs02807031

Type: Neutral
Formula: C₁₈H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)NC(C(C)C)C(OC)=O

InChI:

InChI=1/C18H26N2O5S/c1-13(2)16(18(22)25-3)19-17(21)14-7-9-15(10-8-14)26(23,24)20-11-5-4-6-12-20/h7-10,13,16H,4-6,11-12H2,1-3H3,(H,19,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1068 kcal/mol

Physical Properties
Molecular Weight: 382.481 g/mol	logS: -3.33764	SlogP: 1.7886	Reactive groups: 0

Topological Properties
Globularity: 0.0754887	Sterimol/B1: 2.89567	Sterimol/B2: 3.59081	Sterimol/B3: 5.18724
Sterimol/B4: 5.91057	Sterimol/L: 19.0039

Surface and Volume Properties
Accessible surface: 639.396	Positive charged surface: 426.598	Negative charged surface: 212.798	Volume: 352.625
Hydrophobic surface: 485.801	Hydrophilic surface: 153.595

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