MMsINC Database Search


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MMsINC code: MMs02152925

Type: Neutral
Formula: C₂₂H₂₁N₃O₂S

SMILES:

S(CC(=O)Nc1cccnc1Oc1c2c(CCC2)c(cc1)C)c1ncccc1

InChI:

InChI=1/C22H21N3O2S/c1-15-10-11-19(17-7-4-6-16(15)17)27-22-18(8-5-13-24-22)25-20(26)14-28-21-9-2-3-12-23-21/h2-3,5,8-13H,4,6-7,14H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.716 kcal/mol

Physical Properties
Molecular Weight: 391.495 g/mol	logS: -5.81315	SlogP: 4.79676	Reactive groups: 0

Topological Properties
Globularity: 0.0798882	Sterimol/B1: 2.87683	Sterimol/B2: 3.57872	Sterimol/B3: 5.99136
Sterimol/B4: 8.13327	Sterimol/L: 19.938

Surface and Volume Properties
Accessible surface: 685.422	Positive charged surface: 458.197	Negative charged surface: 227.225	Volume: 371
Hydrophobic surface: 596.366	Hydrophilic surface: 89.056

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.