MMsINC Database Search


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MMsINC code: MMs00508984

Type: Neutral
Formula: C₁₅H₁₁ClF₂N₄O₂S

SMILES:

ClC(F)(F)Oc1ccc(NC(=O)CSc2[nH]c3cccnc3n2)cc1

InChI:

InChI=1/C15H11ClF2N4O2S/c16-15(17,18)24-10-5-3-9(4-6-10)20-12(23)8-25-14-21-11-2-1-7-19-13(11)22-14/h1-7H,8H2,(H,20,23)(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1032 kcal/mol

Physical Properties
Molecular Weight: 384.794 g/mol	logS: -7.03399	SlogP: 4.2765	Reactive groups: 0

Topological Properties
Globularity: 0.0101611	Sterimol/B1: 2.8415	Sterimol/B2: 3.09822	Sterimol/B3: 3.54707
Sterimol/B4: 4.29922	Sterimol/L: 21.8771

Surface and Volume Properties
Accessible surface: 604.598	Positive charged surface: 282.427	Negative charged surface: 322.171	Volume: 303.875
Hydrophobic surface: 310.344	Hydrophilic surface: 294.254

Pharmacophoric Properties
Hydrogen bond donors: 3	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.