MMsINC Database Search


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MMsINC code: MMs01935083

Type: Neutral
Formula: C₂₃H₂₆N₄O₂S

SMILES:

S(=O)(=O)(c1cc(ccc1C)C)c1c2nc3c(nc2n(CCCCC)c1N)cccc3

InChI:

InChI=1/C23H26N4O2S/c1-4-5-8-13-27-22(24)21(30(28,29)19-14-15(2)11-12-16(19)3)20-23(27)26-18-10-7-6-9-17(18)25-20/h6-7,9-12,14H,4-5,8,13,24H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.857 kcal/mol

Physical Properties
Molecular Weight: 422.553 g/mol	logS: -6.73691	SlogP: 5.07294	Reactive groups: 0

Topological Properties
Globularity: 0.0683448	Sterimol/B1: 3.00744	Sterimol/B2: 3.23818	Sterimol/B3: 4.62898
Sterimol/B4: 11.3882	Sterimol/L: 17.0338

Surface and Volume Properties
Accessible surface: 694.4	Positive charged surface: 433.121	Negative charged surface: 261.279	Volume: 403
Hydrophobic surface: 561.325	Hydrophilic surface: 133.075

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

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Ions/Tautomers related molecules: no related molecules available.