MMsINC Database Search


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MMsINC code: MMs02112190

Type: Neutral
Formula: C₂₀H₂₁N₃S

SMILES:

S(Cc1nc(nc(NC(C)C)c1)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H21N3S/c1-15(2)21-19-13-17(14-24-18-11-7-4-8-12-18)22-20(23-19)16-9-5-3-6-10-16/h3-13,15H,14H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6421 kcal/mol

Physical Properties
Molecular Weight: 335.475 g/mol	logS: -6.67776	SlogP: 5.5226	Reactive groups: 0

Topological Properties
Globularity: 0.067116	Sterimol/B1: 2.38192	Sterimol/B2: 3.05117	Sterimol/B3: 4.67561
Sterimol/B4: 11.9855	Sterimol/L: 16.854

Surface and Volume Properties
Accessible surface: 639.554	Positive charged surface: 373.401	Negative charged surface: 260.51	Volume: 339.875
Hydrophobic surface: 519.524	Hydrophilic surface: 120.03

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.