MMsINC Database Search


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MMsINC code: MMs01635874

Type: Neutral
Formula: C₂₃H₂₁N₅OS

SMILES:

s1cc(c2c1nc(nc2N1CCN(CC1)C(=O)C)-c1cccnc1)-c1ccccc1

InChI:

InChI=1/C23H21N5OS/c1-16(29)27-10-12-28(13-11-27)22-20-19(17-6-3-2-4-7-17)15-30-23(20)26-21(25-22)18-8-5-9-24-14-18/h2-9,14-15H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.23 kcal/mol

Physical Properties
Molecular Weight: 415.521 g/mol	logS: -6.86802	SlogP: 4.0888	Reactive groups: 0

Topological Properties
Globularity: 0.0958073	Sterimol/B1: 2.32385	Sterimol/B2: 2.50928	Sterimol/B3: 4.87316
Sterimol/B4: 10.694	Sterimol/L: 16.0924

Surface and Volume Properties
Accessible surface: 631.96	Positive charged surface: 390.012	Negative charged surface: 232.509	Volume: 389.75
Hydrophobic surface: 537.528	Hydrophilic surface: 94.432

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.