MMsINC Database Search


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MMsINC code: MMs01045752

Type: Neutral
Formula: C₂₀H₂₁N₃O₂S

SMILES:

s1c2N=C3N(CCCCC3)C(=O)c2c(C)c1C(=O)Nc1ccccc1C

InChI:

InChI=1/C20H21N3O2S/c1-12-8-5-6-9-14(12)21-18(24)17-13(2)16-19(26-17)22-15-10-4-3-7-11-23(15)20(16)25/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2041 kcal/mol

Physical Properties
Molecular Weight: 367.473 g/mol	logS: -5.13039	SlogP: 4.67704	Reactive groups: 0

Topological Properties
Globularity: 0.0235834	Sterimol/B1: 2.06785	Sterimol/B2: 2.6734	Sterimol/B3: 3.65046
Sterimol/B4: 7.16887	Sterimol/L: 18.6292

Surface and Volume Properties
Accessible surface: 602.245	Positive charged surface: 367.535	Negative charged surface: 234.711	Volume: 342.5
Hydrophobic surface: 539.189	Hydrophilic surface: 63.056

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.