MMsINC Database Search


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MMsINC code: MMs02656068

Type: Neutral
Formula: C₂₀H₂₃NOS

SMILES:

S1CCN(C(=O)c2ccc(cc2)C)C1c1ccc(cc1)C(C)C

InChI:

InChI=1/C20H23NOS/c1-14(2)16-8-10-18(11-9-16)20-21(12-13-23-20)19(22)17-6-4-15(3)5-7-17/h4-11,14,20H,12-13H2,1-3H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0033 kcal/mol

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

Topological Properties
Globularity: 0.103506	Sterimol/B1: 2.54793	Sterimol/B2: 3.1285	Sterimol/B3: 4.59426
Sterimol/B4: 7.9765	Sterimol/L: 16.4609

Surface and Volume Properties
Accessible surface: 597.128	Positive charged surface: 369.15	Negative charged surface: 227.979	Volume: 332.625
Hydrophobic surface: 493.203	Hydrophilic surface: 103.925

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.