MMsINC Database Search


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MMsINC code: MMs02942969

Type: Neutral
Formula: C₂₂H₃₀N₂O₂S

SMILES:

S=C(Nc1cc(OC)c(OC)cc1)NC(CC)c1ccc(cc1)C(CC)C

InChI:

InChI=1/C22H30N2O2S/c1-6-15(3)16-8-10-17(11-9-16)19(7-2)24-22(27)23-18-12-13-20(25-4)21(14-18)26-5/h8-15,19H,6-7H2,1-5H3,(H2,23,24,27)/t15-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.135 kcal/mol

Physical Properties
Molecular Weight: 386.56 g/mol	logS: -7.06205	SlogP: 5.7505	Reactive groups: 0

Topological Properties
Globularity: 0.080095	Sterimol/B1: 2.8971	Sterimol/B2: 3.39249	Sterimol/B3: 6.29091
Sterimol/B4: 6.38287	Sterimol/L: 20.3759

Surface and Volume Properties
Accessible surface: 702.157	Positive charged surface: 505.281	Negative charged surface: 196.876	Volume: 392.125
Hydrophobic surface: 562.273	Hydrophilic surface: 139.884

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.