MMsINC Database Search


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MMsINC code: MMs03636890

Type: Neutral
Formula: C₁₈H₂₂N₂O₂S

SMILES:

s1cc(cc1C(N1CCCC1C(O)=O)c1ncc(cc1)CC)C

InChI:

InChI=1/C18H22N2O2S/c1-3-13-6-7-14(19-10-13)17(16-9-12(2)11-23-16)20-8-4-5-15(20)18(21)22/h6-7,9-11,15,17H,3-5,8H2,1-2H3,(H,21,22)/t15-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109 kcal/mol

Physical Properties
Molecular Weight: 330.452 g/mol	logS: -3.11006	SlogP: 3.74779	Reactive groups: 0

Topological Properties
Globularity: 0.117132	Sterimol/B1: 3.70675	Sterimol/B2: 4.15604	Sterimol/B3: 5.4494
Sterimol/B4: 7.31409	Sterimol/L: 13.9251

Surface and Volume Properties
Accessible surface: 561.386	Positive charged surface: 368.505	Negative charged surface: 192.881	Volume: 318
Hydrophobic surface: 479.276	Hydrophilic surface: 82.11

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.