MMsINC Database Search


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MMsINC code: MMs01045742

Type: Neutral
Formula: C₂₁H₂₃N₃O₂S

SMILES:

s1c2N=C3N(CCCCC3)C(=O)c2c(C)c1C(=O)Nc1cc(ccc1)CC

InChI:

InChI=1/C21H23N3O2S/c1-3-14-8-7-9-15(12-14)22-19(25)18-13(2)17-20(27-18)23-16-10-5-4-6-11-24(16)21(17)26/h7-9,12H,3-6,10-11H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2509 kcal/mol

Physical Properties
Molecular Weight: 381.5 g/mol	logS: -5.95906	SlogP: 4.93099	Reactive groups: 0

Topological Properties
Globularity: 0.0306349	Sterimol/B1: 2.03397	Sterimol/B2: 3.10334	Sterimol/B3: 4.67938
Sterimol/B4: 5.96812	Sterimol/L: 19.3211

Surface and Volume Properties
Accessible surface: 637.448	Positive charged surface: 403.342	Negative charged surface: 234.106	Volume: 363
Hydrophobic surface: 539.94	Hydrophilic surface: 97.508

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.