MMsINC Database Search


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MMsINC code: MMs00962005

Type: Neutral
Formula: C₂₁H₁₉N₃OS

SMILES:

S(C)c1cc(NC2N(C(=O)c3c2cccc3)c2nccc(c2)C)ccc1

InChI:

InChI=1/C21H19N3OS/c1-14-10-11-22-19(12-14)24-20(17-8-3-4-9-18(17)21(24)25)23-15-6-5-7-16(13-15)26-2/h3-13,20,23H,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7223 kcal/mol

Physical Properties
Molecular Weight: 361.469 g/mol	logS: -5.39125	SlogP: 4.97852	Reactive groups: 0

Topological Properties
Globularity: 0.0830047	Sterimol/B1: 2.19249	Sterimol/B2: 3.31378	Sterimol/B3: 4.70575
Sterimol/B4: 11.866	Sterimol/L: 15.7832

Surface and Volume Properties
Accessible surface: 620.4	Positive charged surface: 351.229	Negative charged surface: 269.171	Volume: 348.5
Hydrophobic surface: 514.933	Hydrophilic surface: 105.467

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.