MMsINC Database Search


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MMsINC code: MMs01045909

Type: Neutral
Formula: C₂₀H₂₁N₃O₂S

SMILES:

s1c2N=C3N(CCCC3)C(=O)c2c(C)c1C(=O)Nc1cc(ccc1)CC

InChI:

InChI=1/C20H21N3O2S/c1-3-13-7-6-8-14(11-13)21-18(24)17-12(2)16-19(26-17)22-15-9-4-5-10-23(15)20(16)25/h6-8,11H,3-5,9-10H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5052 kcal/mol

Physical Properties
Molecular Weight: 367.473 g/mol	logS: -5.75729	SlogP: 4.54089	Reactive groups: 0

Topological Properties
Globularity: 0.0264816	Sterimol/B1: 1.969	Sterimol/B2: 2.6323	Sterimol/B3: 4.49336
Sterimol/B4: 6.18854	Sterimol/L: 19.0493

Surface and Volume Properties
Accessible surface: 622.284	Positive charged surface: 393.97	Negative charged surface: 228.314	Volume: 346
Hydrophobic surface: 520.53	Hydrophilic surface: 101.754

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.