MMsINC Database Search


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MMsINC code: MMs03612976

Type: Neutral
Formula: C₂₄H₃₁NO₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)\C=C\C(OCc1ccc(cc1)C(C)(C)C)=O

InChI:

InChI=1/C24H31NO4S/c1-6-25(7-2)30(27,28)22-15-10-19(11-16-22)12-17-23(26)29-18-20-8-13-21(14-9-20)24(3,4)5/h8-17H,6-7,18H2,1-5H3/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6768 kcal/mol

Physical Properties
Molecular Weight: 429.581 g/mol	logS: -6.62789	SlogP: 5.0376	Reactive groups: 0

Topological Properties
Globularity: 0.0318071	Sterimol/B1: 2.52659	Sterimol/B2: 2.9056	Sterimol/B3: 5.27851
Sterimol/B4: 7.64152	Sterimol/L: 23.0092

Surface and Volume Properties
Accessible surface: 762.302	Positive charged surface: 449.925	Negative charged surface: 312.377	Volume: 429.125
Hydrophobic surface: 568.046	Hydrophilic surface: 194.256

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.