MMsINC Database Search


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MMsINC code: MMs01045944

Type: Neutral
Formula: C₂₂H₂₅N₃O₂S

SMILES:

s1c2N=C3N(CCCC3)C(=O)c2c(C)c1C(=O)N(CC)c1ccccc1CC

InChI:

InChI=1/C22H25N3O2S/c1-4-15-10-6-7-11-16(15)24(5-2)22(27)19-14(3)18-20(28-19)23-17-12-8-9-13-25(17)21(18)26/h6-7,10-11H,4-5,8-9,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.018 kcal/mol

Physical Properties
Molecular Weight: 395.527 g/mol	logS: -5.66506	SlogP: 4.95529	Reactive groups: 0

Topological Properties
Globularity: 0.0747032	Sterimol/B1: 2.36945	Sterimol/B2: 2.45229	Sterimol/B3: 5.95758
Sterimol/B4: 7.27893	Sterimol/L: 18.4708

Surface and Volume Properties
Accessible surface: 631.383	Positive charged surface: 410.637	Negative charged surface: 220.745	Volume: 376
Hydrophobic surface: 537.171	Hydrophilic surface: 94.212

Pharmacophoric Properties
Hydrogen bond donors: 0	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.