MMsINC Database Search


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MMsINC code: MMs02301759

Type: Neutral
Formula: C₁₈H₁₈N₄O₃S

SMILES:

S(=O)(=O)(Nc1cc2c(nc(cc2N)C)cc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H18N4O3S/c1-11-9-17(19)16-10-14(5-8-18(16)20-11)22-26(24,25)15-6-3-13(4-7-15)21-12(2)23/h3-10,22H,1-2H3,(H2,19,20)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0233 kcal/mol

Physical Properties
Molecular Weight: 370.433 g/mol	logS: -3.87898	SlogP: 2.88462	Reactive groups: 0

Topological Properties
Globularity: 0.170973	Sterimol/B1: 2.68106	Sterimol/B2: 3.60136	Sterimol/B3: 5.57467
Sterimol/B4: 9.2635	Sterimol/L: 15.798

Surface and Volume Properties
Accessible surface: 606.334	Positive charged surface: 353.688	Negative charged surface: 247.626	Volume: 327.625
Hydrophobic surface: 401.567	Hydrophilic surface: 204.767

Pharmacophoric Properties
Hydrogen bond donors: 3	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.