MMsINC Database Search


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MMsINC code: MMs01159428

Type: Neutral
Formula: C₂₂H₂₁NO₃S

SMILES:

S1CCN(C(=O)c2c3c(ccc2)cccc3)C1c1cccc(OC)c1OC

InChI:

InChI=1/C22H21NO3S/c1-25-19-12-6-11-18(20(19)26-2)22-23(13-14-27-22)21(24)17-10-5-8-15-7-3-4-9-16(15)17/h3-12,22H,13-14H2,1-2H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.137 kcal/mol

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

Topological Properties
Globularity: 0.164239	Sterimol/B1: 2.73295	Sterimol/B2: 4.86264	Sterimol/B3: 5.06479
Sterimol/B4: 6.60498	Sterimol/L: 16.9921

Surface and Volume Properties
Accessible surface: 622.564	Positive charged surface: 401.939	Negative charged surface: 210.625	Volume: 361.375
Hydrophobic surface: 560.997	Hydrophilic surface: 61.567

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.