MMsINC Database Search


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MMsINC code: MMs01476980

Type: Neutral
Formula: C₂₁H₂₃N₃O₂S

SMILES:

S(C(C(=O)c1ccc(OCC)cc1)C)c1nnc(n1CC)-c1ccccc1

InChI:

InChI=1/C21H23N3O2S/c1-4-24-20(17-9-7-6-8-10-17)22-23-21(24)27-15(3)19(25)16-11-13-18(14-12-16)26-5-2/h6-15H,4-5H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9516 kcal/mol

Physical Properties
Molecular Weight: 381.5 g/mol	logS: -7.31745	SlogP: 4.9936	Reactive groups: 0

Topological Properties
Globularity: 0.0215468	Sterimol/B1: 2.31664	Sterimol/B2: 3.27829	Sterimol/B3: 3.64886
Sterimol/B4: 8.09976	Sterimol/L: 20.9981

Surface and Volume Properties
Accessible surface: 665.698	Positive charged surface: 394.113	Negative charged surface: 271.585	Volume: 372.125
Hydrophobic surface: 515.045	Hydrophilic surface: 150.653

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.