MMsINC Database Search


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MMsINC code: MMs00971956

Type: Neutral
Formula: C₂₃H₂₁NO₃S

SMILES:

s1c-2c(cc1C(=O)N(CCC)c1cc(ccc1)C)C(Oc1c-2cc(cc1)C)=O

InChI:

InChI=1/C23H21NO3S/c1-4-10-24(16-7-5-6-14(2)11-16)22(25)20-13-18-21(28-20)17-12-15(3)8-9-19(17)27-23(18)26/h5-9,11-13H,4,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.915 kcal/mol

Physical Properties
Molecular Weight: 391.491 g/mol	logS: -7.80785	SlogP: 5.62134	Reactive groups: 0

Topological Properties
Globularity: 0.01992	Sterimol/B1: 2.20721	Sterimol/B2: 2.70811	Sterimol/B3: 3.06762
Sterimol/B4: 9.38406	Sterimol/L: 17.977

Surface and Volume Properties
Accessible surface: 633.143	Positive charged surface: 349.348	Negative charged surface: 283.795	Volume: 369.875
Hydrophobic surface: 525.572	Hydrophilic surface: 107.571

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.