MMsINC Database Search


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MMsINC code: MMs03243891

Type: Neutral
Formula: C₂₂H₂₁N₃S

SMILES:

S(C(n1nnc2c1cccc2)(Cc1ccccc1)CC)c1ccccc1

InChI:

InChI=1/C22H21N3S/c1-2-22(17-18-11-5-3-6-12-18,26-19-13-7-4-8-14-19)25-21-16-10-9-15-20(21)23-24-25/h3-16H,2,17H2,1H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.222 kcal/mol

Physical Properties
Molecular Weight: 359.497 g/mol	logS: -6.28072	SlogP: 5.84057	Reactive groups: 0

Topological Properties
Globularity: 0.419045	Sterimol/B1: 2.17983	Sterimol/B2: 4.66046	Sterimol/B3: 6.5753
Sterimol/B4: 8.00845	Sterimol/L: 13.3688

Surface and Volume Properties
Accessible surface: 573.112	Positive charged surface: 302.289	Negative charged surface: 270.823	Volume: 353.125
Hydrophobic surface: 515.73	Hydrophilic surface: 57.382

Pharmacophoric Properties
Hydrogen bond donors: 0	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.