MMsINC Database Search


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MMsINC code: MMs00659486

Type: Neutral
Formula: C₂₃H₂₈N₂O₂S

SMILES:

s1c2c(CCCC2)c(C(=O)N2CCC(CC2)C)c1NC(=O)c1ccc(cc1)C

InChI:

InChI=1/C23H28N2O2S/c1-15-7-9-17(10-8-15)21(26)24-22-20(18-5-3-4-6-19(18)28-22)23(27)25-13-11-16(2)12-14-25/h7-10,16H,3-6,11-14H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8982 kcal/mol

Physical Properties
Molecular Weight: 396.555 g/mol	logS: -6.19212	SlogP: 5.05966	Reactive groups: 0

Topological Properties
Globularity: 0.0876456	Sterimol/B1: 3.95371	Sterimol/B2: 3.96786	Sterimol/B3: 4.30233
Sterimol/B4: 8.24956	Sterimol/L: 17.0971

Surface and Volume Properties
Accessible surface: 658.112	Positive charged surface: 439.312	Negative charged surface: 218.799	Volume: 391.625
Hydrophobic surface: 582.914	Hydrophilic surface: 75.198

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.