MMsINC Database Search


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MMsINC code: MMs00689799

Type: Neutral
Formula: C₂₂H₂₅N₃O₂S₂

SMILES:

S(Cc1ccc(OCC)cc1)c1ncnc(SCc2ccc(OCC)cc2)c1N

InChI:

InChI=1/C22H25N3O2S2/c1-3-26-18-9-5-16(6-10-18)13-28-21-20(23)22(25-15-24-21)29-14-17-7-11-19(12-8-17)27-4-2/h5-12,15H,3-4,13-14,23H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3053 kcal/mol

Physical Properties
Molecular Weight: 427.593 g/mol	logS: -6.96492	SlogP: 5.9736	Reactive groups: 0

Topological Properties
Globularity: 0.0237592	Sterimol/B1: 2.42221	Sterimol/B2: 3.86993	Sterimol/B3: 4.44758
Sterimol/B4: 6.95117	Sterimol/L: 26.5453

Surface and Volume Properties
Accessible surface: 767.517	Positive charged surface: 521.705	Negative charged surface: 245.811	Volume: 408.125
Hydrophobic surface: 547.899	Hydrophilic surface: 219.618

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.