MMsINC Database Search


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MMsINC code: MMs00241839

Type: Neutral
Formula: C₂₁H₁₉N₅O₂S

SMILES:

S(CC(=O)Nc1cc(OC)ccc1)c1ncnc2n(ncc12)-c1ccccc1C

InChI:

InChI=1/C21H19N5O2S/c1-14-6-3-4-9-18(14)26-20-17(11-24-26)21(23-13-22-20)29-12-19(27)25-15-7-5-8-16(10-15)28-2/h3-11,13H,12H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.767 kcal/mol

Physical Properties
Molecular Weight: 405.482 g/mol	logS: -6.59277	SlogP: 3.86332	Reactive groups: 0

Topological Properties
Globularity: 0.0218674	Sterimol/B1: 2.3273	Sterimol/B2: 2.3327	Sterimol/B3: 4.84286
Sterimol/B4: 6.78945	Sterimol/L: 23.3492

Surface and Volume Properties
Accessible surface: 688.406	Positive charged surface: 447.641	Negative charged surface: 235.648	Volume: 377.375
Hydrophobic surface: 546.087	Hydrophilic surface: 142.319

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.