MMsINC Database Search


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MMsINC code: MMs03074653

Type: Neutral
Formula: C₂₁H₂₆N₂O₃S

SMILES:

S(=O)(=O)(NC(CCc1c2c(n(c1)CC)cccc2)C)c1ccc(OC)cc1

InChI:

InChI=1/C21H26N2O3S/c1-4-23-15-17(20-7-5-6-8-21(20)23)10-9-16(2)22-27(24,25)19-13-11-18(26-3)12-14-19/h5-8,11-16,22H,4,9-10H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1846 kcal/mol

Physical Properties
Molecular Weight: 386.516 g/mol	logS: -4.14271	SlogP: 4.23577	Reactive groups: 0

Topological Properties
Globularity: 0.036298	Sterimol/B1: 3.02331	Sterimol/B2: 3.80509	Sterimol/B3: 4.18497
Sterimol/B4: 7.77464	Sterimol/L: 19.5777

Surface and Volume Properties
Accessible surface: 668.538	Positive charged surface: 424.798	Negative charged surface: 238.923	Volume: 376.25
Hydrophobic surface: 538.213	Hydrophilic surface: 130.325

Pharmacophoric Properties
Hydrogen bond donors: 1	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.