MMsINC Database Search


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MMsINC code: MMs00932173

Type: Neutral
Formula: C₁₉H₁₈N₄O₃S₂

SMILES:

S(=O)(=O)(c1cnc(SCC(=O)Nc2cc(ccc2)C)nc1N)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3249 kcal/mol

Physical Properties
Molecular Weight: 414.51 g/mol	logS: -6.37792	SlogP: 2.93082	Reactive groups: 0

Topological Properties
Globularity: 0.03206	Sterimol/B1: 3.0611	Sterimol/B2: 3.51764	Sterimol/B3: 4.76897
Sterimol/B4: 6.17563	Sterimol/L: 20.5209

Surface and Volume Properties
Accessible surface: 664.133	Positive charged surface: 368.804	Negative charged surface: 295.329	Volume: 363.5
Hydrophobic surface: 456.303	Hydrophilic surface: 207.83

Pharmacophoric Properties
Hydrogen bond donors: 2	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.