MMsINC Database Search


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MMsINC code: MMs00727316

Type: Neutral
Formula: C₁₇H₁₃IN₂O₂S

SMILES:

Ic1ccc(NC(=S)Nc2cc3OC(=O)C=C(c3cc2)C)cc1

InChI:

InChI=1/C17H13IN2O2S/c1-10-8-16(21)22-15-9-13(6-7-14(10)15)20-17(23)19-12-4-2-11(18)3-5-12/h2-9H,1H3,(H2,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.999 kcal/mol

Physical Properties
Molecular Weight: 436.273 g/mol	logS: -7.17673	SlogP: 4.4224	Reactive groups: 0

Topological Properties
Globularity: 0.052566	Sterimol/B1: 3.19483	Sterimol/B2: 3.9673	Sterimol/B3: 4.18441
Sterimol/B4: 5.77796	Sterimol/L: 18.3444

Surface and Volume Properties
Accessible surface: 573.381	Positive charged surface: 254.987	Negative charged surface: 318.394	Volume: 317.25
Hydrophobic surface: 425.757	Hydrophilic surface: 147.624

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.