MMsINC Database Search


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MMsINC code: MMs02656075

Type: Neutral
Formula: C₂₀H₂₃NOS

SMILES:

S1CCN(C(=O)c2ccccc2C)C1c1ccc(cc1)C(C)C

InChI:

InChI=1/C20H23NOS/c1-14(2)16-8-10-17(11-9-16)20-21(12-13-23-20)19(22)18-7-5-4-6-15(18)3/h4-11,14,20H,12-13H2,1-3H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.518 kcal/mol

Physical Properties
Molecular Weight: 325.476 g/mol	logS: -6.19265	SlogP: 5.10172	Reactive groups: 0

Topological Properties
Globularity: 0.168388	Sterimol/B1: 1.969	Sterimol/B2: 3.20107	Sterimol/B3: 6.82228
Sterimol/B4: 6.9541	Sterimol/L: 14.8318

Surface and Volume Properties
Accessible surface: 587.754	Positive charged surface: 365.071	Negative charged surface: 222.684	Volume: 332.75
Hydrophobic surface: 491.877	Hydrophilic surface: 95.877

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.