MMsINC Database Search


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MMsINC code: MMs03875652

Type: Neutral
Formula: C₂₂H₂₁N₃OS

SMILES:

s1c(ccc1C(=O)Nc1ccc(cc1)C(C)C)-c1nc2c(n1C)cccc2

InChI:

InChI=1/C22H21N3OS/c1-14(2)15-8-10-16(11-9-15)23-22(26)20-13-12-19(27-20)21-24-17-6-4-5-7-18(17)25(21)3/h4-14H,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3944 kcal/mol

Physical Properties
Molecular Weight: 375.496 g/mol	logS: -7.63407	SlogP: 6.0367	Reactive groups: 0

Topological Properties
Globularity: 0.0172574	Sterimol/B1: 2.56864	Sterimol/B2: 4.02918	Sterimol/B3: 4.16928
Sterimol/B4: 4.92477	Sterimol/L: 21.8194

Surface and Volume Properties
Accessible surface: 661.205	Positive charged surface: 391.562	Negative charged surface: 269.643	Volume: 366.125
Hydrophobic surface: 560.547	Hydrophilic surface: 100.658

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.