MMsINC Database Search


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MMsINC code: MMs02913089

Type: Neutral
Formula: C₂₁H₂₇NOS

SMILES:

S(C(C(=O)NC(CCCCC)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H27NOS/c1-3-4-7-12-17(2)22-21(23)20(18-13-8-5-9-14-18)24-19-15-10-6-11-16-19/h5-6,8-11,13-17,20H,3-4,7,12H2,1-2H3,(H,22,23)/t17-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3694 kcal/mol

Physical Properties
Molecular Weight: 341.519 g/mol	logS: -6.7486	SlogP: 5.7005	Reactive groups: 0

Topological Properties
Globularity: 0.164405	Sterimol/B1: 3.30779	Sterimol/B2: 3.85153	Sterimol/B3: 5.93293
Sterimol/B4: 8.83371	Sterimol/L: 15.7643

Surface and Volume Properties
Accessible surface: 630.394	Positive charged surface: 386.439	Negative charged surface: 243.955	Volume: 362.5
Hydrophobic surface: 542.934	Hydrophilic surface: 87.46

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.