MMsINC Database Search


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MMsINC code: MMs02760968

Type: Neutral
Formula: C₂₁H₂₂N₂OS

SMILES:

S(C(C(=O)Nc1c(cc(cc1C)C)C)C)c1c2ncccc2ccc1

InChI:

InChI=1/C21H22N2OS/c1-13-11-14(2)19(15(3)12-13)23-21(24)16(4)25-18-9-5-7-17-8-6-10-22-20(17)18/h5-12,16H,1-4H3,(H,23,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.362 kcal/mol

Physical Properties
Molecular Weight: 350.486 g/mol	logS: -6.11332	SlogP: 5.27936	Reactive groups: 0

Topological Properties
Globularity: 0.182053	Sterimol/B1: 2.50246	Sterimol/B2: 2.57261	Sterimol/B3: 5.80949
Sterimol/B4: 8.28058	Sterimol/L: 16.0701

Surface and Volume Properties
Accessible surface: 593.078	Positive charged surface: 354.248	Negative charged surface: 234.128	Volume: 351.25
Hydrophobic surface: 514.801	Hydrophilic surface: 78.277

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.