MMsINC Database Search


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MMsINC code: MMs02235084

Type: Neutral
Formula: C₂₂H₂₂N₄O₃S₂

SMILES:

S(=O)(=O)(N1CCC(=O)N(Cc2ccccc2)C1=S)c1ccc(-n2nc(cc2C)C)cc1

InChI:

InChI=1/C22H22N4O3S2/c1-16-14-17(2)26(23-16)19-8-10-20(11-9-19)31(28,29)25-13-12-21(27)24(22(25)30)15-18-6-4-3-5-7-18/h3-11,14H,12-13,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.901 kcal/mol

Physical Properties
Molecular Weight: 454.575 g/mol	logS: -5.64092	SlogP: 3.46364	Reactive groups: 0

Topological Properties
Globularity: 0.077792	Sterimol/B1: 2.2341	Sterimol/B2: 4.73625	Sterimol/B3: 5.75077
Sterimol/B4: 6.98731	Sterimol/L: 19.6157

Surface and Volume Properties
Accessible surface: 684.172	Positive charged surface: 376.712	Negative charged surface: 307.459	Volume: 403.375
Hydrophobic surface: 553.683	Hydrophilic surface: 130.489

Pharmacophoric Properties
Hydrogen bond donors: 0	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.