MMsINC Database Search


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MMsINC code: MMs01139906

Type: Neutral
Formula: C₂₁H₂₇NO₅S

SMILES:

S(Oc1cc(ccc1)CN(C(=O)c1cc(OC)ccc1)C(CC)C)(=O)(=O)CC

InChI:

InChI=1/C21H27NO5S/c1-5-16(3)22(21(23)18-10-8-11-19(14-18)26-4)15-17-9-7-12-20(13-17)27-28(24,25)6-2/h7-14,16H,5-6,15H2,1-4H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=383.833 kcal/mol

Physical Properties
Molecular Weight: 405.515 g/mol	logS: -4.70017	SlogP: 4.131	Reactive groups: 1

Topological Properties
Globularity: 0.112734	Sterimol/B1: 2.7925	Sterimol/B2: 4.02014	Sterimol/B3: 6.15019
Sterimol/B4: 6.6014	Sterimol/L: 17.9141

Surface and Volume Properties
Accessible surface: 635.725	Positive charged surface: 402.302	Negative charged surface: 233.423	Volume: 374.25
Hydrophobic surface: 473.088	Hydrophilic surface: 162.637

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.