MMsINC Database Search


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MMsINC code: MMs02000599

Type: Neutral
Formula: C₂₇H₂₅NO₄S

SMILES:

S(=O)(=O)(c1c2cc(ccc2ncc1C(=O)c1ccc(cc1)CC)C)c1ccc(OCC)cc1

InChI:

InChI=1/C27H25NO4S/c1-4-19-7-9-20(10-8-19)26(29)24-17-28-25-15-6-18(3)16-23(25)27(24)33(30,31)22-13-11-21(12-14-22)32-5-2/h6-17H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.325 kcal/mol

Physical Properties
Molecular Weight: 459.566 g/mol	logS: -7.85143	SlogP: 5.56809	Reactive groups: 0

Topological Properties
Globularity: 0.0904311	Sterimol/B1: 3.43481	Sterimol/B2: 4.56999	Sterimol/B3: 5.57616
Sterimol/B4: 8.04983	Sterimol/L: 20.1066

Surface and Volume Properties
Accessible surface: 731.871	Positive charged surface: 436.178	Negative charged surface: 292.007	Volume: 432.5
Hydrophobic surface: 602.767	Hydrophilic surface: 129.104

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

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Ions/Tautomers related molecules: no related molecules available.