MMsINC Database Search


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MMsINC code: MMs00857297

Type: Neutral
Formula: C₁₈H₁₅IN₄O₄S

SMILES:

Ic1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ncnc(OC)c2)cc1

InChI:

InChI=1/C18H15IN4O4S/c1-27-17-10-16(20-11-21-17)23-28(25,26)13-8-6-12(7-9-13)22-18(24)14-4-2-3-5-15(14)19/h2-11H,1H3,(H,22,24)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3674 kcal/mol

Physical Properties
Molecular Weight: 510.312 g/mol	logS: -5.58399	SlogP: 3.1429	Reactive groups: 0

Topological Properties
Globularity: 0.0469719	Sterimol/B1: 2.11155	Sterimol/B2: 2.53085	Sterimol/B3: 4.53065
Sterimol/B4: 9.07217	Sterimol/L: 18.4664

Surface and Volume Properties
Accessible surface: 657.194	Positive charged surface: 351.12	Negative charged surface: 306.075	Volume: 362.625
Hydrophobic surface: 489.064	Hydrophilic surface: 168.13

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.