MMsINC Database Search


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MMsINC code: MMs01143710

Type: Neutral
Formula: C₂₃H₃₀N₂O₂S

SMILES:

s1c(ccc1C)CN(Cc1ccccc1)C(=O)CN(C(=O)CCCC)CC=C

InChI:

InChI=1/C23H30N2O2S/c1-4-6-12-22(26)24(15-5-2)18-23(27)25(16-20-10-8-7-9-11-20)17-21-14-13-19(3)28-21/h5,7-11,13-14H,2,4,6,12,15-18H2,1,3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7491 kcal/mol

Physical Properties
Molecular Weight: 398.571 g/mol	logS: -5.11536	SlogP: 5.32292	Reactive groups: 0

Topological Properties
Globularity: 0.156365	Sterimol/B1: 2.44214	Sterimol/B2: 6.11294	Sterimol/B3: 7.70602
Sterimol/B4: 7.97881	Sterimol/L: 17.6366

Surface and Volume Properties
Accessible surface: 719.064	Positive charged surface: 453.124	Negative charged surface: 265.94	Volume: 415.875
Hydrophobic surface: 593.398	Hydrophilic surface: 125.666

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.