MMsINC Database Search


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MMsINC code: MMs02029774

Type: Neutral
Formula: C₁₉H₁₈N₄O₃S₂

SMILES:

S1CCn2cc(nc12)-c1ccc(NS(=O)(=O)c2ccc(NC(=O)C)cc2)cc1

InChI:

InChI=1/C19H18N4O3S2/c1-13(24)20-15-6-8-17(9-7-15)28(25,26)22-16-4-2-14(3-5-16)18-12-23-10-11-27-19(23)21-18/h2-9,12,22H,10-11H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8436 kcal/mol

Physical Properties
Molecular Weight: 414.51 g/mol	logS: -5.92156	SlogP: 3.6814	Reactive groups: 0

Topological Properties
Globularity: 0.0780176	Sterimol/B1: 2.12081	Sterimol/B2: 3.95863	Sterimol/B3: 4.11165
Sterimol/B4: 10.3266	Sterimol/L: 17.5432

Surface and Volume Properties
Accessible surface: 660.459	Positive charged surface: 378.302	Negative charged surface: 282.157	Volume: 361.5
Hydrophobic surface: 435.631	Hydrophilic surface: 224.828

Pharmacophoric Properties
Hydrogen bond donors: 2	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.