MMsINC Database Search


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MMsINC code: MMs00667553

Type: Neutral
Formula: C₂₄H₃₀N₂OS

SMILES:

S=C(NC1CCCC1)N1CCC(CC1)C(O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H30N2OS/c27-24(19-9-3-1-4-10-19,20-11-5-2-6-12-20)21-15-17-26(18-16-21)23(28)25-22-13-7-8-14-22/h1-6,9-12,21-22,27H,7-8,13-18H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.437 kcal/mol

Physical Properties
Molecular Weight: 394.583 g/mol	logS: -5.86981	SlogP: 4.7631	Reactive groups: 0

Topological Properties
Globularity: 0.0796105	Sterimol/B1: 2.28911	Sterimol/B2: 3.80403	Sterimol/B3: 4.1025
Sterimol/B4: 9.2087	Sterimol/L: 17.1333

Surface and Volume Properties
Accessible surface: 668.534	Positive charged surface: 428.218	Negative charged surface: 240.316	Volume: 400.125
Hydrophobic surface: 588.497	Hydrophilic surface: 80.037

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

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Ions/Tautomers related molecules: no related molecules available.