MMsINC Database Search


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MMsINC code: MMs01272259

Type: Neutral
Formula: C₂₀H₂₂N₄O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(NC(=O)c2ccc(-n3nc(cc3C)C)cc2)cc1

InChI:

InChI=1/C20H22N4O3S/c1-14-13-15(2)24(22-14)18-9-5-16(6-10-18)20(25)21-17-7-11-19(12-8-17)28(26,27)23(3)4/h5-13H,1-4H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4475 kcal/mol

Physical Properties
Molecular Weight: 398.487 g/mol	logS: -4.04912	SlogP: 2.99174	Reactive groups: 0

Topological Properties
Globularity: 0.0225256	Sterimol/B1: 2.23113	Sterimol/B2: 3.58222	Sterimol/B3: 3.72473
Sterimol/B4: 6.43581	Sterimol/L: 21.4933

Surface and Volume Properties
Accessible surface: 674.299	Positive charged surface: 409.086	Negative charged surface: 265.213	Volume: 371.5
Hydrophobic surface: 562.343	Hydrophilic surface: 111.956

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.