MMsINC Database Search


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MMsINC code: MMs01157593

Type: Neutral
Formula: C₂₂H₂₁NO₃S

SMILES:

S1CCN(C(=O)c2c3c(ccc2)cccc3)C1c1cc(OC)ccc1OC

InChI:

InChI=1/C22H21NO3S/c1-25-16-10-11-20(26-2)19(14-16)22-23(12-13-27-22)21(24)18-9-5-7-15-6-3-4-8-17(15)18/h3-11,14,22H,12-13H2,1-2H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.046 kcal/mol

Physical Properties
Molecular Weight: 379.48 g/mol	logS: -6.19301	SlogP: 4.8403	Reactive groups: 0

Topological Properties
Globularity: 0.207351	Sterimol/B1: 2.51721	Sterimol/B2: 4.38514	Sterimol/B3: 6.11961
Sterimol/B4: 9.22919	Sterimol/L: 15.308

Surface and Volume Properties
Accessible surface: 620.814	Positive charged surface: 409.458	Negative charged surface: 200.95	Volume: 359
Hydrophobic surface: 556.311	Hydrophilic surface: 64.503

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.